2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile

C47H31N3 — CID 140705031

About 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile

2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile (PubChem CID 140705031) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile
• PubChem CID: 140705031
• Molecular Formula: C47H31N3
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.25
• IUPAC Name: 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(-c2c(-c3ccccc3)cccc2-c2ccccc2)cc(C#N)c1-n1c2ccccc2c2cc3c(cc21)C(C)(C)c1ccccc1-3
• InChI: InChI=1S/C47H31N3/c1-47(2)40-23-12-10-19-36(40)38-27-39-37-20-11-13-24-43(37)50(44(39)28-41(38)47)46-33(29-48)25-32(26-42(46)49-3)45-34(30-15-6-4-7-16-30)21-14-22-35(45)31-17-8-5-9-18-31/h4-28H,1-2H3
• InChIKey: OZVAUCYZKNXDFN-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 33.08 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile?

The IUPAC name of 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile (CID 140705031) is 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile.

What is the SMILES notation for 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile?

The canonical SMILES for 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile is [C-]#[N+]c1cc(-c2c(-c3ccccc3)cccc2-c2ccccc2)cc(C#N)c1-n1c2ccccc2c2cc3c(cc21)C(C)(C)c1ccccc1-3.

What is the InChIKey of 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile?

The InChIKey is OZVAUCYZKNXDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-47(2)40-23-12-10-19-36(40)38-27-39-37-20-11-13-24-43(37)50(44(39)28-41(38)47)46-33(29-48)25-32(26-42(46)49-3)45-34(30-15-6-4-7-16-30)21-14-22-35(45)31-17-8-5-9-18-31/h4-28H,1-2H3.

What are the key properties of 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile?

2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile has a molecular weight of 637.79 g/mol, XLogP of 12.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile is sourced from PubChem (CID 140705031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).