1-[(1Z)-buta-1,3-dienyl]-2-methyl-3-phenyl-10-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole-6-carbonitrile

C44H30N4 — CID 134604240

About 1-[(1Z)-buta-1,3-dienyl]-2-methyl-3-phenyl-10-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole-6-carbonitrile

1-[(1Z)-buta-1,3-dienyl]-2-methyl-3-phenyl-10-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole-6-carbonitrile (PubChem CID 134604240) has the molecular formula C44H30N4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 1-[(1Z)-buta-1,3-dienyl]-2-methyl-3-phenyl-10-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole-6-carbonitrile.

Molecular Properties

• Compound Name: 1-[(1Z)-buta-1,3-dienyl]-2-methyl-3-phenyl-10-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole-6-carbonitrile
• PubChem CID: 134604240
• Molecular Formula: C44H30N4
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.25
• IUPAC Name: 1-[(1Z)-buta-1,3-dienyl]-2-methyl-3-phenyl-10-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole-6-carbonitrile
• SMILES: C=C/C=C\c1c(C)n(-c2ccccc2)c2ccc3c4c(C#N)cccc4n(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3c12
• InChI: InChI=1S/C44H30N4/c1-3-4-19-34-29(2)46(31-15-7-5-8-16-31)41-26-24-36-42-30(28-45)14-13-22-40(42)48(44(36)43(34)41)33-23-25-39-37(27-33)35-20-11-12-21-38(35)47(39)32-17-9-6-10-18-32/h3-27H,1H2,2H3/b19-4-
• InChIKey: ICYAGMSDXICRKJ-PVOVUMCXSA-N
• XLogP: 11.20
• TPSA: 38.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-2-methyl-3-phenyl-10-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole-6-carbonitrile?

The IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-2-methyl-3-phenyl-10-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole-6-carbonitrile (CID 134604240) is 1-[(1Z)-buta-1,3-dienyl]-2-methyl-3-phenyl-10-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole-6-carbonitrile.

What is the SMILES notation for 1-[(1Z)-buta-1,3-dienyl]-2-methyl-3-phenyl-10-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole-6-carbonitrile?

The canonical SMILES for 1-[(1Z)-buta-1,3-dienyl]-2-methyl-3-phenyl-10-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole-6-carbonitrile is C=C/C=C\c1c(C)n(-c2ccccc2)c2ccc3c4c(C#N)cccc4n(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3c12.

What is the InChIKey of 1-[(1Z)-buta-1,3-dienyl]-2-methyl-3-phenyl-10-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole-6-carbonitrile?

The InChIKey is ICYAGMSDXICRKJ-PVOVUMCXSA-N. The full InChI is InChI=1S/C44H30N4/c1-3-4-19-34-29(2)46(31-15-7-5-8-16-31)41-26-24-36-42-30(28-45)14-13-22-40(42)48(44(36)43(34)41)33-23-25-39-37(27-33)35-20-11-12-21-38(35)47(39)32-17-9-6-10-18-32/h3-27H,1H2,2H3/b19-4-.

What are the key properties of 1-[(1Z)-buta-1,3-dienyl]-2-methyl-3-phenyl-10-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole-6-carbonitrile?

1-[(1Z)-buta-1,3-dienyl]-2-methyl-3-phenyl-10-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole-6-carbonitrile has a molecular weight of 614.75 g/mol, XLogP of 11.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1Z)-buta-1,3-dienyl]-2-methyl-3-phenyl-10-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole-6-carbonitrile is sourced from PubChem (CID 134604240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).