9-[3-[5-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-3-pyridinyl]phenyl]carbazole

C42H31N3 — CID 167161151

About 9-[3-[5-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-3-pyridinyl]phenyl]carbazole

9-[3-[5-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-3-pyridinyl]phenyl]carbazole (PubChem CID 167161151) has the molecular formula C42H31N3 and a molecular weight of 577.73 g/mol. Its IUPAC name is 9-[3-[5-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-3-pyridinyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[5-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-3-pyridinyl]phenyl]carbazole
• PubChem CID: 167161151
• Molecular Formula: C42H31N3
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.25
• IUPAC Name: 9-[3-[5-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-3-pyridinyl]phenyl]carbazole
• SMILES: C=C/C=C\c1c(C)c2ccccc2n1-c1cccc(-c2cncc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)c2)c1
• InChI: InChI=1S/C42H31N3/c1-3-4-20-39-29(2)36-17-5-8-21-40(36)44(39)34-15-11-13-30(25-34)32-24-33(28-43-27-32)31-14-12-16-35(26-31)45-41-22-9-6-18-37(41)38-19-7-10-23-42(38)45/h3-28H,1H2,2H3/b20-4-
• InChIKey: KCHXZYXHKXXKFT-YQLNASGTSA-N
• XLogP: 10.96
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[5-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-3-pyridinyl]phenyl]carbazole?

The IUPAC name of 9-[3-[5-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-3-pyridinyl]phenyl]carbazole (CID 167161151) is 9-[3-[5-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-3-pyridinyl]phenyl]carbazole.

What is the SMILES notation for 9-[3-[5-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-3-pyridinyl]phenyl]carbazole?

The canonical SMILES for 9-[3-[5-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-3-pyridinyl]phenyl]carbazole is C=C/C=C\c1c(C)c2ccccc2n1-c1cccc(-c2cncc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)c2)c1.

What is the InChIKey of 9-[3-[5-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-3-pyridinyl]phenyl]carbazole?

The InChIKey is KCHXZYXHKXXKFT-YQLNASGTSA-N. The full InChI is InChI=1S/C42H31N3/c1-3-4-20-39-29(2)36-17-5-8-21-40(36)44(39)34-15-11-13-30(25-34)32-24-33(28-43-27-32)31-14-12-16-35(26-31)45-41-22-9-6-18-37(41)38-19-7-10-23-42(38)45/h3-28H,1H2,2H3/b20-4-.

What are the key properties of 9-[3-[5-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-3-pyridinyl]phenyl]carbazole?

9-[3-[5-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-3-pyridinyl]phenyl]carbazole has a molecular weight of 577.73 g/mol, XLogP of 10.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[5-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-3-pyridinyl]phenyl]carbazole is sourced from PubChem (CID 167161151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).