9-[6-[6-[6-(4-naphthalen-1-ylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole

C42H27N5 — CID 59480322

About 9-[6-[6-[6-(4-naphthalen-1-ylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole

9-[6-[6-[6-(4-naphthalen-1-ylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole (PubChem CID 59480322) has the molecular formula C42H27N5 and a molecular weight of 601.71 g/mol. Its IUPAC name is 9-[6-[6-[6-(4-naphthalen-1-ylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 9-[6-[6-[6-(4-naphthalen-1-ylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole
• PubChem CID: 59480322
• Molecular Formula: C42H27N5
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.23
• IUPAC Name: 9-[6-[6-[6-(4-naphthalen-1-ylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole
• SMILES: c1cc(-c2ccc(-c3cccc4ccccc34)cc2)nc(-c2cccc(-c3cccc(-n4c5ccccc5c5ccncc54)n3)n2)c1
• InChI: InChI=1S/C42H27N5/c1-2-11-31-28(9-1)10-5-13-32(31)29-21-23-30(24-22-29)35-14-6-15-36(44-35)37-16-7-17-38(45-37)39-18-8-20-42(46-39)47-40-19-4-3-12-33(40)34-25-26-43-27-41(34)47/h1-27H
• InChIKey: PLZFFKBNLKTEGI-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[6-[6-[6-(4-naphthalen-1-ylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole?

The IUPAC name of 9-[6-[6-[6-(4-naphthalen-1-ylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole (CID 59480322) is 9-[6-[6-[6-(4-naphthalen-1-ylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole.

What is the SMILES notation for 9-[6-[6-[6-(4-naphthalen-1-ylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole?

The canonical SMILES for 9-[6-[6-[6-(4-naphthalen-1-ylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole is c1cc(-c2ccc(-c3cccc4ccccc34)cc2)nc(-c2cccc(-c3cccc(-n4c5ccccc5c5ccncc54)n3)n2)c1.

What is the InChIKey of 9-[6-[6-[6-(4-naphthalen-1-ylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole?

The InChIKey is PLZFFKBNLKTEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5/c1-2-11-31-28(9-1)10-5-13-32(31)29-21-23-30(24-22-29)35-14-6-15-36(44-35)37-16-7-17-38(45-37)39-18-8-20-42(46-39)47-40-19-4-3-12-33(40)34-25-26-43-27-41(34)47/h1-27H.

What are the key properties of 9-[6-[6-[6-(4-naphthalen-1-ylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole?

9-[6-[6-[6-(4-naphthalen-1-ylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole has a molecular weight of 601.71 g/mol, XLogP of 10.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-[6-[6-(4-naphthalen-1-ylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole is sourced from PubChem (CID 59480322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).