4-carbazol-9-yl-3-[3-ethenyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2-[(Z)-prop-1-enyl]pyrrol-1-yl]-2,5,6-trimethylbenzonitrile

C36H33N3 — CID 134217236

About 4-carbazol-9-yl-3-[3-ethenyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2-[(Z)-prop-1-enyl]pyrrol-1-yl]-2,5,6-trimethylbenzonitrile

4-carbazol-9-yl-3-[3-ethenyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2-[(Z)-prop-1-enyl]pyrrol-1-yl]-2,5,6-trimethylbenzonitrile (PubChem CID 134217236) has the molecular formula C36H33N3 and a molecular weight of 507.68 g/mol. Its IUPAC name is 4-carbazol-9-yl-3-[3-ethenyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2-[(Z)-prop-1-enyl]pyrrol-1-yl]-2,5,6-trimethylbenzonitrile.

Molecular Properties

• Compound Name: 4-carbazol-9-yl-3-[3-ethenyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2-[(Z)-prop-1-enyl]pyrrol-1-yl]-2,5,6-trimethylbenzonitrile
• PubChem CID: 134217236
• Molecular Formula: C36H33N3
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.27
• IUPAC Name: 4-carbazol-9-yl-3-[3-ethenyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2-[(Z)-prop-1-enyl]pyrrol-1-yl]-2,5,6-trimethylbenzonitrile
• SMILES: C=Cc1cc(/C=C\C=C/C)n(-c2c(C)c(C#N)c(C)c(C)c2-n2c3ccccc3c3ccccc32)c1/C=C\C
• InChI: InChI=1S/C36H33N3/c1-7-10-11-17-28-22-27(9-3)32(16-8-2)38(28)36-26(6)31(23-37)24(4)25(5)35(36)39-33-20-14-12-18-29(33)30-19-13-15-21-34(30)39/h7-22H,3H2,1-2,4-6H3/b10-7-,16-8-,17-11-
• InChIKey: HXJHOEIIKUCDAW-BDVZPMBMSA-N
• XLogP: 9.64
• TPSA: 33.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	9.64
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 4-carbazol-9-yl-3-[3-ethenyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2-[(Z)-prop-1-enyl]pyrrol-1-yl]-2,5,6-trimethylbenzonitrile?

The IUPAC name of 4-carbazol-9-yl-3-[3-ethenyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2-[(Z)-prop-1-enyl]pyrrol-1-yl]-2,5,6-trimethylbenzonitrile (CID 134217236) is 4-carbazol-9-yl-3-[3-ethenyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2-[(Z)-prop-1-enyl]pyrrol-1-yl]-2,5,6-trimethylbenzonitrile.

What is the SMILES notation for 4-carbazol-9-yl-3-[3-ethenyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2-[(Z)-prop-1-enyl]pyrrol-1-yl]-2,5,6-trimethylbenzonitrile?

The canonical SMILES for 4-carbazol-9-yl-3-[3-ethenyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2-[(Z)-prop-1-enyl]pyrrol-1-yl]-2,5,6-trimethylbenzonitrile is C=Cc1cc(/C=C\C=C/C)n(-c2c(C)c(C#N)c(C)c(C)c2-n2c3ccccc3c3ccccc32)c1/C=C\C.

What is the InChIKey of 4-carbazol-9-yl-3-[3-ethenyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2-[(Z)-prop-1-enyl]pyrrol-1-yl]-2,5,6-trimethylbenzonitrile?

The InChIKey is HXJHOEIIKUCDAW-BDVZPMBMSA-N. The full InChI is InChI=1S/C36H33N3/c1-7-10-11-17-28-22-27(9-3)32(16-8-2)38(28)36-26(6)31(23-37)24(4)25(5)35(36)39-33-20-14-12-18-29(33)30-19-13-15-21-34(30)39/h7-22H,3H2,1-2,4-6H3/b10-7-,16-8-,17-11-.

What are the key properties of 4-carbazol-9-yl-3-[3-ethenyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2-[(Z)-prop-1-enyl]pyrrol-1-yl]-2,5,6-trimethylbenzonitrile?

4-carbazol-9-yl-3-[3-ethenyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2-[(Z)-prop-1-enyl]pyrrol-1-yl]-2,5,6-trimethylbenzonitrile has a molecular weight of 507.68 g/mol, XLogP of 9.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbazol-9-yl-3-[3-ethenyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2-[(Z)-prop-1-enyl]pyrrol-1-yl]-2,5,6-trimethylbenzonitrile is sourced from PubChem (CID 134217236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).