1-(2-chlorophenyl)-9-[6-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole

C40H32Cl2N4 — CID 71539897

About 1-(2-chlorophenyl)-9-[6-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole

1-(2-chlorophenyl)-9-[6-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole (PubChem CID 71539897) has the molecular formula C40H32Cl2N4 and a molecular weight of 639.63 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-9-[6-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-9-[6-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole
• PubChem CID: 71539897
• Molecular Formula: C40H32Cl2N4
• Molecular Weight: 639.63 g/mol
• Exact Mass: 638.20
• IUPAC Name: 1-(2-chlorophenyl)-9-[6-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole
• SMILES: Clc1ccccc1-c1nccc2c3ccccc3n(CCCCCCn3c4ccccc4c4ccnc(-c5ccccc5Cl)c43)c12
• InChI: InChI=1S/C40H32Cl2N4/c41-33-17-7-3-15-31(33)37-39-29(21-23-43-37)27-13-5-9-19-35(27)45(39)25-11-1-2-12-26-46-36-20-10-6-14-28(36)30-22-24-44-38(40(30)46)32-16-4-8-18-34(32)42/h3-10,13-24H,1-2,11-12,25-26H2
• InChIKey: NXNUQFZTLFSEAY-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.63
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-9-[6-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole?

The IUPAC name of 1-(2-chlorophenyl)-9-[6-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole (CID 71539897) is 1-(2-chlorophenyl)-9-[6-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole.

What is the SMILES notation for 1-(2-chlorophenyl)-9-[6-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole?

The canonical SMILES for 1-(2-chlorophenyl)-9-[6-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole is Clc1ccccc1-c1nccc2c3ccccc3n(CCCCCCn3c4ccccc4c4ccnc(-c5ccccc5Cl)c43)c12.

What is the InChIKey of 1-(2-chlorophenyl)-9-[6-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole?

The InChIKey is NXNUQFZTLFSEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32Cl2N4/c41-33-17-7-3-15-31(33)37-39-29(21-23-43-37)27-13-5-9-19-35(27)45(39)25-11-1-2-12-26-46-36-20-10-6-14-28(36)30-22-24-44-38(40(30)46)32-16-4-8-18-34(32)42/h3-10,13-24H,1-2,11-12,25-26H2.

What are the key properties of 1-(2-chlorophenyl)-9-[6-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole?

1-(2-chlorophenyl)-9-[6-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole has a molecular weight of 639.63 g/mol, XLogP of 11.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-9-[6-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole is sourced from PubChem (CID 71539897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).