Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate
TL;DR: Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate (CAS 67873-91-0) is a chemical compound with molecular formula C36H54N6O6 and molecular weight 666.41 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3,5-tris[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione
Also Known As: KST-1B7468, Free Isocyantes Of Isophorone Diisocynate, 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris((5-isocyanato-1,3,3-trimethylcyclohexyl)methyl)-, Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate, 1,3,5-tris[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione
| Molecular Formula | C36H54N6O6 |
|---|---|
| Molecular Weight | 666.41 g/mol |
| LogP | 9.9 |
| Topological Polar Surface Area | 149.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Exact Mass | 666.41046 |
| Heavy Atoms | 48 |
| Complexity | 1260.0 |
Chemical Identifiers
| CAS Number | 67873-91-0 |
|---|---|
| SMILES | CC1(CC(CC(C1)(C)CN2C(=O)N(C(=O)N(C2=O)CC3(CC(CC(C3)(C)C)N=C=O)C)CC4(CC(CC(C4)(C)C)N=C=O)C)N=C=O)C |
| InChIKey | BPRIYMTXVBEDNJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate (CAS 67873-91-0), with molecular formula C36H54N6O6 and molecular weight 666.41 g/mol. IUPAC: 1,3,5-tris[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione.
Chemical Property Profile of Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate
Property Insights of Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate
The XLogP value of 9.9 indicates that Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 149.0 Ų indicates high polarity, suggesting Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate has 0 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate?
The CAS number of Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate is 67873-91-0.
What is the molecular formula of Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate?
The molecular formula of Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate is C36H54N6O6.
What is the molecular weight of Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate?
The molecular weight of Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate is 666.41 g/mol.
Where can I buy Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate?
You can request a quote for Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate?
Yes, KEHONG BIO provides custom synthesis services for Tris((3-isocyanato-1,5,5-trimethylcyclohexyl)methyl)isocyanurate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.