5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile

C48H29N5 — CID 140794049

About 5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile

5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile (PubChem CID 140794049) has the molecular formula C48H29N5 and a molecular weight of 675.80 g/mol. Its IUPAC name is 5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile
• PubChem CID: 140794049
• Molecular Formula: C48H29N5
• Molecular Weight: 675.80 g/mol
• Exact Mass: 675.24
• IUPAC Name: 5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)C(C)(C)c3ccccc3-5)c(C#N)c2)c(-n2c3ccccc3c3ccccc32)c1[N+]#[C-]
• InChI: InChI=1S/C48H29N5/c1-48(2)38-17-9-5-13-32(38)36-26-37-35-16-8-10-18-42(35)52(45(37)27-39(36)48)41-24-21-29(25-30(41)28-49)31-22-23-40(50-3)46(51-4)47(31)53-43-19-11-6-14-33(43)34-15-7-12-20-44(34)53/h5-27H,1-2H3
• InChIKey: OOABGLYTNKMWCB-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 42.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.80
LogP ≤ 5	12.83
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-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile?

The IUPAC name of 5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile (CID 140794049) is 5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile.

What is the SMILES notation for 5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile?

The canonical SMILES for 5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile is [C-]#[N+]c1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)C(C)(C)c3ccccc3-5)c(C#N)c2)c(-n2c3ccccc3c3ccccc32)c1[N+]#[C-].

What is the InChIKey of 5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile?

The InChIKey is OOABGLYTNKMWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N5/c1-48(2)38-17-9-5-13-32(38)36-26-37-35-16-8-10-18-42(35)52(45(37)27-39(36)48)41-24-21-29(25-30(41)28-49)31-22-23-40(50-3)46(51-4)47(31)53-43-19-11-6-14-33(43)34-15-7-12-20-44(34)53/h5-27H,1-2H3.

What are the key properties of 5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile?

5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile has a molecular weight of 675.80 g/mol, XLogP of 12.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile is sourced from PubChem (CID 140794049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).