2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile

C50H26N4O2 — CID 140794021

About 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile

2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile (PubChem CID 140794021) has the molecular formula C50H26N4O2 and a molecular weight of 714.78 g/mol. Its IUPAC name is 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile
• PubChem CID: 140794021
• Molecular Formula: C50H26N4O2
• Molecular Weight: 714.78 g/mol
• Exact Mass: 714.21
• IUPAC Name: 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2cccc(C#N)c2-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21
• InChI: InChI=1S/C50H26N4O2/c1-52-40-19-11-18-35(46(40)54-42-21-7-3-14-31(42)37-25-27-39-33-16-5-9-23-44(33)56-50(39)48(37)54)34-17-10-12-29(28-51)45(34)53-41-20-6-2-13-30(41)36-24-26-38-32-15-4-8-22-43(32)55-49(38)47(36)53/h2-27H
• InChIKey: TWLCHLSQQDTRHS-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 64.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.78
LogP ≤ 5	13.77
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 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile?

The IUPAC name of 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile (CID 140794021) is 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile.

What is the SMILES notation for 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile?

The canonical SMILES for 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile is [C-]#[N+]c1cccc(-c2cccc(C#N)c2-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21.

What is the InChIKey of 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile?

The InChIKey is TWLCHLSQQDTRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26N4O2/c1-52-40-19-11-18-35(46(40)54-42-21-7-3-14-31(42)37-25-27-39-33-16-5-9-23-44(33)56-50(39)48(37)54)34-17-10-12-29(28-51)45(34)53-41-20-6-2-13-30(41)36-24-26-38-32-15-4-8-22-43(32)55-49(38)47(36)53/h2-27H.

What are the key properties of 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile?

2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile has a molecular weight of 714.78 g/mol, XLogP of 13.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile is sourced from PubChem (CID 140794021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).