5-[3-[6-[6-[4-(azeto[3,2-b]indol-3-yl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]pyrido[4,3-b]indole

C42H26N6 — CID 163853559

About 5-[3-[6-[6-[4-(azeto[3,2-b]indol-3-yl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]pyrido[4,3-b]indole

5-[3-[6-[6-[4-(azeto[3,2-b]indol-3-yl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]pyrido[4,3-b]indole (PubChem CID 163853559) has the molecular formula C42H26N6 and a molecular weight of 614.71 g/mol. Its IUPAC name is 5-[3-[6-[6-[4-(azeto[3,2-b]indol-3-yl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-[3-[6-[6-[4-(azeto[3,2-b]indol-3-yl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]pyrido[4,3-b]indole
• PubChem CID: 163853559
• Molecular Formula: C42H26N6
• Molecular Weight: 614.71 g/mol
• Exact Mass: 614.22
• IUPAC Name: 5-[3-[6-[6-[4-(azeto[3,2-b]indol-3-yl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]pyrido[4,3-b]indole
• SMILES: C1=Nc2c1n(-c1ccc(-c3cccc(-c4ccc(-c5cccc(-n6c7ccccc7c7cnccc76)c5)cn4)n3)cc1)c1ccccc21
• InChI: InChI=1S/C42H26N6/c1-3-13-38-32(9-1)34-25-43-22-21-40(34)48(38)31-8-5-7-28(23-31)29-17-20-36(44-24-29)37-12-6-11-35(46-37)27-15-18-30(19-16-27)47-39-14-4-2-10-33(39)42-41(47)26-45-42/h1-26H
• InChIKey: OWKKMMVJUCWKIX-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.71
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-[6-[4-(azeto[3,2-b]indol-3-yl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]pyrido[4,3-b]indole?

The IUPAC name of 5-[3-[6-[6-[4-(azeto[3,2-b]indol-3-yl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]pyrido[4,3-b]indole (CID 163853559) is 5-[3-[6-[6-[4-(azeto[3,2-b]indol-3-yl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]pyrido[4,3-b]indole.

What is the SMILES notation for 5-[3-[6-[6-[4-(azeto[3,2-b]indol-3-yl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]pyrido[4,3-b]indole?

The canonical SMILES for 5-[3-[6-[6-[4-(azeto[3,2-b]indol-3-yl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]pyrido[4,3-b]indole is C1=Nc2c1n(-c1ccc(-c3cccc(-c4ccc(-c5cccc(-n6c7ccccc7c7cnccc76)c5)cn4)n3)cc1)c1ccccc21.

What is the InChIKey of 5-[3-[6-[6-[4-(azeto[3,2-b]indol-3-yl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]pyrido[4,3-b]indole?

The InChIKey is OWKKMMVJUCWKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N6/c1-3-13-38-32(9-1)34-25-43-22-21-40(34)48(38)31-8-5-7-28(23-31)29-17-20-36(44-24-29)37-12-6-11-35(46-37)27-15-18-30(19-16-27)47-39-14-4-2-10-33(39)42-41(47)26-45-42/h1-26H.

What are the key properties of 5-[3-[6-[6-[4-(azeto[3,2-b]indol-3-yl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]pyrido[4,3-b]indole?

5-[3-[6-[6-[4-(azeto[3,2-b]indol-3-yl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]pyrido[4,3-b]indole has a molecular weight of 614.71 g/mol, XLogP of 9.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[6-[6-[4-(azeto[3,2-b]indol-3-yl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]pyrido[4,3-b]indole is sourced from PubChem (CID 163853559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).