ChemDiv1_024854
TL;DR: ChemDiv1_024854 (CAS 302588-84-7) is a chemical compound with molecular formula C31H21N3O and molecular weight 451.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,12aR)-3-benzoyl-2-phenyl-3,12a-dihydro-2H-naphtho[2,1-e]indolizine-1,1-dicarbonitrile
Also Known As: ChemDiv1_024854, (2S,3S,12aR)-3-benzoyl-2-phenyl-3,12a-dihydro-2H-naphtho[2,1-e]indolizine-1,1-dicarbonitrile, 3-benzoyl-2-phenyl-2,3-dihydrobenzo[f]pyrrolo[1,2-a]quinoline-1,1(12aH)-dicarbonitrile, (2S,3S,12aR)-2-phenyl-3-(phenylcarbonyl)-2,3-dihydrobenzo[f]pyrrolo[1,2-a]quinoline-1,1(12aH)-dicarbonitrile, (2S,3S,12aR)-3-benzoyl-2-phenyl-2,3-dihydrobenzo[f]pyrrolo[1,2-a]quinoline-1,1(12aH)-dicarbonitrile
| Molecular Formula | C31H21N3O |
|---|---|
| Molecular Weight | 451.17 g/mol |
| LogP | 6.12406 |
| Topological Polar Surface Area | 67.89 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 451.16846 |
| Heavy Atoms | 35 |
| Complexity | 1546.1562 |
Chemical Identifiers
| CAS Number | 302588-84-7 |
|---|---|
| SMILES | C1=CC=C(C=C1)[C@@H]2[C@H](N3[C@@H](C2(C#N)C#N)C=CC4=C3C=CC5=CC=CC=C54)C(=O)C6=CC=CC=C6 |
Product Overview
ChemDiv1_024854 (CAS 302588-84-7), with molecular formula C31H21N3O and molecular weight 451.17 g/mol. IUPAC: (2S,3S,12aR)-3-benzoyl-2-phenyl-3,12a-dihydro-2H-naphtho[2,1-e]indolizine-1,1-dicarbonitrile.
Chemical Property Profile of ChemDiv1_024854
Property Insights of ChemDiv1_024854
The XLogP value of 6.12406 indicates that ChemDiv1_024854 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 67.89 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_024854. Following Lipinski's Rule of Five, ChemDiv1_024854 has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv1_024854?
The CAS number of ChemDiv1_024854 is 302588-84-7.
What is the molecular formula of ChemDiv1_024854?
The molecular formula of ChemDiv1_024854 is C31H21N3O.
What is the molecular weight of ChemDiv1_024854?
The molecular weight of ChemDiv1_024854 is 451.17 g/mol.
Where can I buy ChemDiv1_024854?
You can request a quote for ChemDiv1_024854 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_024854?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_024854 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.