2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-isocyanophenyl]benzonitrile

C53H32N4O — CID 140794030

About 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-isocyanophenyl]benzonitrile

2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-isocyanophenyl]benzonitrile (PubChem CID 140794030) has the molecular formula C53H32N4O and a molecular weight of 740.87 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-isocyanophenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-isocyanophenyl]benzonitrile
• PubChem CID: 140794030
• Molecular Formula: C53H32N4O
• Molecular Weight: 740.87 g/mol
• Exact Mass: 740.26
• IUPAC Name: 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-isocyanophenyl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2cccc(C#N)c2-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1-n1c2ccccc2c2c3c(ccc21)-c1ccccc1C3(C)C
• InChI: InChI=1S/C53H32N4O/c1-53(2)41-21-8-4-15-32(41)35-26-27-45-49(50(35)53)38-18-6-10-24-44(38)56(45)52-37(20-13-22-42(52)55-3)36-19-12-14-31(30-54)51(36)57-43-23-9-5-16-33(43)39-29-48-40(28-46(39)57)34-17-7-11-25-47(34)58-48/h4-29H,1-2H3
• InChIKey: ZUFJWWZTPOFILR-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 51.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.87
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-isocyanophenyl]benzonitrile?

The IUPAC name of 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-isocyanophenyl]benzonitrile (CID 140794030) is 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-isocyanophenyl]benzonitrile.

What is the SMILES notation for 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-isocyanophenyl]benzonitrile?

The canonical SMILES for 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-isocyanophenyl]benzonitrile is [C-]#[N+]c1cccc(-c2cccc(C#N)c2-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1-n1c2ccccc2c2c3c(ccc21)-c1ccccc1C3(C)C.

What is the InChIKey of 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-isocyanophenyl]benzonitrile?

The InChIKey is ZUFJWWZTPOFILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4O/c1-53(2)41-21-8-4-15-32(41)35-26-27-45-49(50(35)53)38-18-6-10-24-44(38)56(45)52-37(20-13-22-42(52)55-3)36-19-12-14-31(30-54)51(36)57-43-23-9-5-16-33(43)39-29-48-40(28-46(39)57)34-17-7-11-25-47(34)58-48/h4-29H,1-2H3.

What are the key properties of 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-isocyanophenyl]benzonitrile?

2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-isocyanophenyl]benzonitrile has a molecular weight of 740.87 g/mol, XLogP of 14.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-isocyanophenyl]benzonitrile is sourced from PubChem (CID 140794030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).