5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile

C69H42N6 — CID 153462427

About 5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile

5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile (PubChem CID 153462427) has the molecular formula C69H42N6 and a molecular weight of 955.14 g/mol. Its IUPAC name is 5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
• PubChem CID: 153462427
• Molecular Formula: C69H42N6
• Molecular Weight: 955.14 g/mol
• Exact Mass: 954.35
• IUPAC Name: 5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)c(C#N)cc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2c3ccccc3ccc21
• InChI: InChI=1S/C69H42N6/c1-69(2)55-23-11-6-18-46(55)51-37-53-52-35-43(72-58-24-12-7-19-47(58)48-20-8-13-25-59(48)72)29-32-62(52)75(66(53)38-56(51)69)65-39-57(71-3)67(34-42(65)40-70)74-63-33-30-44(36-54(63)68-45-17-5-4-16-41(45)28-31-64(68)74)73-60-26-14-9-21-49(60)50-22-10-15-27-61(50)73/h4-39H,1-2H3
• InChIKey: GBVOSDJVOBDPRY-UHFFFAOYSA-N
• XLogP: 17.96
• TPSA: 47.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.14
LogP ≤ 5	17.96
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 5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile?

The IUPAC name of 5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile (CID 153462427) is 5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile.

What is the SMILES notation for 5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile?

The canonical SMILES for 5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile is [C-]#[N+]c1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)c(C#N)cc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2c3ccccc3ccc21.

What is the InChIKey of 5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile?

The InChIKey is GBVOSDJVOBDPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H42N6/c1-69(2)55-23-11-6-18-46(55)51-37-53-52-35-43(72-58-24-12-7-19-47(58)48-20-8-13-25-59(48)72)29-32-62(52)75(66(53)38-56(51)69)65-39-57(71-3)67(34-42(65)40-70)74-63-33-30-44(36-54(63)68-45-17-5-4-16-41(45)28-31-64(68)74)73-60-26-14-9-21-49(60)50-22-10-15-27-61(50)73/h4-39H,1-2H3.

What are the key properties of 5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile?

5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile has a molecular weight of 955.14 g/mol, XLogP of 17.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile is sourced from PubChem (CID 153462427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).