9-[2-[2-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]phenyl]carbazole-3-carbonitrile

C46H29N5 — CID 167280676

About 9-[2-[2-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]phenyl]carbazole-3-carbonitrile

9-[2-[2-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 167280676) has the molecular formula C46H29N5 and a molecular weight of 651.77 g/mol. Its IUPAC name is 9-[2-[2-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[2-[2-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 167280676
• Molecular Formula: C46H29N5
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.24
• IUPAC Name: 9-[2-[2-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]phenyl]carbazole-3-carbonitrile
• SMILES: C=C(C#N)/C=C\c1c(C)c2ccccc2n1-c1ccc(C#N)c(-c2ccccc2-c2ccccc2-n2c3ccccc3c3cc(C#N)ccc32)c1
• InChI: InChI=1S/C46H29N5/c1-30(27-47)19-23-42-31(2)35-11-5-8-16-43(35)50(42)34-22-21-33(29-49)40(26-34)37-13-4-3-12-36(37)38-14-6-9-17-44(38)51-45-18-10-7-15-39(45)41-25-32(28-48)20-24-46(41)51/h3-26H,1H2,2H3/b23-19-
• InChIKey: KGDXMHPZTZZARK-NMWGTECJSA-N
• XLogP: 11.21
• TPSA: 81.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[2-[2-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]phenyl]carbazole-3-carbonitrile (CID 167280676) is 9-[2-[2-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

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

The canonical SMILES for 9-[2-[2-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]phenyl]carbazole-3-carbonitrile is C=C(C#N)/C=C\c1c(C)c2ccccc2n1-c1ccc(C#N)c(-c2ccccc2-c2ccccc2-n2c3ccccc3c3cc(C#N)ccc32)c1.

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

The InChIKey is KGDXMHPZTZZARK-NMWGTECJSA-N. The full InChI is InChI=1S/C46H29N5/c1-30(27-47)19-23-42-31(2)35-11-5-8-16-43(35)50(42)34-22-21-33(29-49)40(26-34)37-13-4-3-12-36(37)38-14-6-9-17-44(38)51-45-18-10-7-15-39(45)41-25-32(28-48)20-24-46(41)51/h3-26H,1H2,2H3/b23-19-.

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

9-[2-[2-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 651.77 g/mol, XLogP of 11.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[2-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 167280676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).