4-carbazol-9-yl-3-[4-[5-cyano-2-(6,7-didehydro-8H-cyclohepta[b]indol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile

C45H28N4 — CID 155080366

About 4-carbazol-9-yl-3-[4-[5-cyano-2-(6,7-didehydro-8H-cyclohepta[b]indol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile

4-carbazol-9-yl-3-[4-[5-cyano-2-(6,7-didehydro-8H-cyclohepta[b]indol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile (PubChem CID 155080366) has the molecular formula C45H28N4 and a molecular weight of 624.75 g/mol. Its IUPAC name is 4-carbazol-9-yl-3-[4-[5-cyano-2-(6,7-didehydro-8H-cyclohepta[b]indol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-carbazol-9-yl-3-[4-[5-cyano-2-(6,7-didehydro-8H-cyclohepta[b]indol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile
• PubChem CID: 155080366
• Molecular Formula: C45H28N4
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.23
• IUPAC Name: 4-carbazol-9-yl-3-[4-[5-cyano-2-(6,7-didehydro-8H-cyclohepta[b]indol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile
• SMILES: N#Cc1ccc(-n2c3c(c4ccccc42)C=CCC#C3)c(C2=CC=C(c3cc(C#N)ccc3-n3c4ccccc4c4ccccc43)CC2)c1
• InChI: InChI=1S/C45H28N4/c46-28-30-18-24-44(48-40-14-3-1-2-10-34(40)35-11-4-7-15-41(35)48)38(26-30)32-20-22-33(23-21-32)39-27-31(29-47)19-25-45(39)49-42-16-8-5-12-36(42)37-13-6-9-17-43(37)49/h2,4-13,15-20,22,24-27H,1,21,23H2
• InChIKey: FEXCSRORIGEATB-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-3-[4-[5-cyano-2-(6,7-didehydro-8H-cyclohepta[b]indol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile?

The IUPAC name of 4-carbazol-9-yl-3-[4-[5-cyano-2-(6,7-didehydro-8H-cyclohepta[b]indol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile (CID 155080366) is 4-carbazol-9-yl-3-[4-[5-cyano-2-(6,7-didehydro-8H-cyclohepta[b]indol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile.

What is the SMILES notation for 4-carbazol-9-yl-3-[4-[5-cyano-2-(6,7-didehydro-8H-cyclohepta[b]indol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile?

The canonical SMILES for 4-carbazol-9-yl-3-[4-[5-cyano-2-(6,7-didehydro-8H-cyclohepta[b]indol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile is N#Cc1ccc(-n2c3c(c4ccccc42)C=CCC#C3)c(C2=CC=C(c3cc(C#N)ccc3-n3c4ccccc4c4ccccc43)CC2)c1.

What is the InChIKey of 4-carbazol-9-yl-3-[4-[5-cyano-2-(6,7-didehydro-8H-cyclohepta[b]indol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile?

The InChIKey is FEXCSRORIGEATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4/c46-28-30-18-24-44(48-40-14-3-1-2-10-34(40)35-11-4-7-15-41(35)48)38(26-30)32-20-22-33(23-21-32)39-27-31(29-47)19-25-45(39)49-42-16-8-5-12-36(42)37-13-6-9-17-43(37)49/h2,4-13,15-20,22,24-27H,1,21,23H2.

What are the key properties of 4-carbazol-9-yl-3-[4-[5-cyano-2-(6,7-didehydro-8H-cyclohepta[b]indol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile?

4-carbazol-9-yl-3-[4-[5-cyano-2-(6,7-didehydro-8H-cyclohepta[b]indol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile has a molecular weight of 624.75 g/mol, XLogP of 10.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbazol-9-yl-3-[4-[5-cyano-2-(6,7-didehydro-8H-cyclohepta[b]indol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile is sourced from PubChem (CID 155080366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).