4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile

C56H36N6 — CID 155656764

About 4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile

4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile (PubChem CID 155656764) has the molecular formula C56H36N6 and a molecular weight of 792.95 g/mol. Its IUPAC name is 4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile
• PubChem CID: 155656764
• Molecular Formula: C56H36N6
• Molecular Weight: 792.95 g/mol
• Exact Mass: 792.30
• IUPAC Name: 4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3c4c(ccc32)-c2ccccc2C4(C)C)cc1
• InChI: InChI=1S/C56H36N6/c1-56(2)47-20-12-10-18-42(47)43-30-31-49-50(51(43)56)44-19-11-13-21-48(44)62(49)52-45(36-24-22-35(34-57)23-25-36)32-40(33-46(52)37-26-28-41(58-3)29-27-37)55-60-53(38-14-6-4-7-15-38)59-54(61-55)39-16-8-5-9-17-39/h4-33H,1-2H3
• InChIKey: SJQBMDZALPWBQE-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 71.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.95
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile?

The IUPAC name of 4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile (CID 155656764) is 4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile.

What is the SMILES notation for 4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile?

The canonical SMILES for 4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3c4c(ccc32)-c2ccccc2C4(C)C)cc1.

What is the InChIKey of 4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile?

The InChIKey is SJQBMDZALPWBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N6/c1-56(2)47-20-12-10-18-42(47)43-30-31-49-50(51(43)56)44-19-11-13-21-48(44)62(49)52-45(36-24-22-35(34-57)23-25-36)32-40(33-46(52)37-26-28-41(58-3)29-27-37)55-60-53(38-14-6-4-7-15-38)59-54(61-55)39-16-8-5-9-17-39/h4-33H,1-2H3.

What are the key properties of 4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile?

4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile has a molecular weight of 792.95 g/mol, XLogP of 14.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 155656764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).