5-benzo[c]carbazol-7-yl-2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-4-isocyanobenzonitrile

C45H28N4 — CID 153462649

About 5-benzo[c]carbazol-7-yl-2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-4-isocyanobenzonitrile

5-benzo[c]carbazol-7-yl-2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-4-isocyanobenzonitrile (PubChem CID 153462649) has the molecular formula C45H28N4 and a molecular weight of 624.75 g/mol. Its IUPAC name is 5-benzo[c]carbazol-7-yl-2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 5-benzo[c]carbazol-7-yl-2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-4-isocyanobenzonitrile
• PubChem CID: 153462649
• Molecular Formula: C45H28N4
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.23
• IUPAC Name: 5-benzo[c]carbazol-7-yl-2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3ccc4c(c32)-c2ccccc2C4(C)C)c(C#N)cc1-n1c2ccccc2c2c3ccccc3ccc21
• InChI: InChI=1S/C45H28N4/c1-45(2)34-17-9-6-15-32(34)43-35(45)22-21-31-30-14-7-10-18-37(30)49(44(31)43)40-25-36(47-3)41(24-28(40)26-46)48-38-19-11-8-16-33(38)42-29-13-5-4-12-27(29)20-23-39(42)48/h4-25H,1-2H3
• InChIKey: GFQMJROIONARGM-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzo[c]carbazol-7-yl-2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-4-isocyanobenzonitrile?

The IUPAC name of 5-benzo[c]carbazol-7-yl-2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-4-isocyanobenzonitrile (CID 153462649) is 5-benzo[c]carbazol-7-yl-2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-4-isocyanobenzonitrile.

What is the SMILES notation for 5-benzo[c]carbazol-7-yl-2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-4-isocyanobenzonitrile?

The canonical SMILES for 5-benzo[c]carbazol-7-yl-2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-4-isocyanobenzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3ccc4c(c32)-c2ccccc2C4(C)C)c(C#N)cc1-n1c2ccccc2c2c3ccccc3ccc21.

What is the InChIKey of 5-benzo[c]carbazol-7-yl-2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-4-isocyanobenzonitrile?

The InChIKey is GFQMJROIONARGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4/c1-45(2)34-17-9-6-15-32(34)43-35(45)22-21-31-30-14-7-10-18-37(30)49(44(31)43)40-25-36(47-3)41(24-28(40)26-46)48-38-19-11-8-16-33(38)42-29-13-5-4-12-27(29)20-23-39(42)48/h4-25H,1-2H3.

What are the key properties of 5-benzo[c]carbazol-7-yl-2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-4-isocyanobenzonitrile?

5-benzo[c]carbazol-7-yl-2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-4-isocyanobenzonitrile has a molecular weight of 624.75 g/mol, XLogP of 11.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzo[c]carbazol-7-yl-2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-4-isocyanobenzonitrile is sourced from PubChem (CID 153462649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).