9-[2-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-6-cyano-3-methylindol-1-yl]-2-cyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile

C46H29N5 — CID 155086305

About 9-[2-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-6-cyano-3-methylindol-1-yl]-2-cyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile

9-[2-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-6-cyano-3-methylindol-1-yl]-2-cyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 155086305) has the molecular formula C46H29N5 and a molecular weight of 651.77 g/mol. Its IUPAC name is 9-[2-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-6-cyano-3-methylindol-1-yl]-2-cyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[2-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-6-cyano-3-methylindol-1-yl]-2-cyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 155086305
• Molecular Formula: C46H29N5
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.24
• IUPAC Name: 9-[2-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-6-cyano-3-methylindol-1-yl]-2-cyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile
• SMILES: C=C/C=C\c1c(C)c2ccc(C#N)cc2n1-c1ccc(-c2ccc(-c3ccccc3-n3c4ccccc4c4cc(C#N)ccc43)cc2)c(C#N)c1
• InChI: InChI=1S/C46H29N5/c1-3-4-11-42-30(2)37-21-14-32(28-48)25-46(37)50(42)36-20-22-38(35(26-36)29-49)33-16-18-34(19-17-33)39-9-5-7-12-43(39)51-44-13-8-6-10-40(44)41-24-31(27-47)15-23-45(41)51/h3-26H,1H2,2H3/b11-4-
• InChIKey: DLSXQHISLKOQCD-WCIBSUBMSA-N
• XLogP: 11.18
• 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	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-6-cyano-3-methylindol-1-yl]-2-cyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[2-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-6-cyano-3-methylindol-1-yl]-2-cyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile (CID 155086305) is 9-[2-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-6-cyano-3-methylindol-1-yl]-2-cyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[2-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-6-cyano-3-methylindol-1-yl]-2-cyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[2-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-6-cyano-3-methylindol-1-yl]-2-cyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile is C=C/C=C\c1c(C)c2ccc(C#N)cc2n1-c1ccc(-c2ccc(-c3ccccc3-n3c4ccccc4c4cc(C#N)ccc43)cc2)c(C#N)c1.

What is the InChIKey of 9-[2-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-6-cyano-3-methylindol-1-yl]-2-cyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile?

The InChIKey is DLSXQHISLKOQCD-WCIBSUBMSA-N. The full InChI is InChI=1S/C46H29N5/c1-3-4-11-42-30(2)37-21-14-32(28-48)25-46(37)50(42)36-20-22-38(35(26-36)29-49)33-16-18-34(19-17-33)39-9-5-7-12-43(39)51-44-13-8-6-10-40(44)41-24-31(27-47)15-23-45(41)51/h3-26H,1H2,2H3/b11-4-.

What are the key properties of 9-[2-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-6-cyano-3-methylindol-1-yl]-2-cyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile?

9-[2-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-6-cyano-3-methylindol-1-yl]-2-cyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 651.77 g/mol, XLogP of 11.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-6-cyano-3-methylindol-1-yl]-2-cyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155086305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).