3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3,4-diisocyanophenyl]benzonitrile

C51H25N5O2 — CID 140794068

About 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3,4-diisocyanophenyl]benzonitrile

3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3,4-diisocyanophenyl]benzonitrile (PubChem CID 140794068) has the molecular formula C51H25N5O2 and a molecular weight of 739.79 g/mol. Its IUPAC name is 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3,4-diisocyanophenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3,4-diisocyanophenyl]benzonitrile
• PubChem CID: 140794068
• Molecular Formula: C51H25N5O2
• Molecular Weight: 739.79 g/mol
• Exact Mass: 739.20
• IUPAC Name: 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3,4-diisocyanophenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc(C#N)cc2-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1[N+]#[C-]
• InChI: InChI=1S/C51H25N5O2/c1-53-40-26-25-35(47(46(40)54-2)56-42-16-8-4-12-31(42)37-22-24-39-34-14-6-10-18-45(34)58-51(39)49(37)56)32-20-19-29(28-52)27-43(32)55-41-15-7-3-11-30(41)36-21-23-38-33-13-5-9-17-44(33)57-50(38)48(36)55/h3-27H
• InChIKey: XZAJWGIGCGQHFL-UHFFFAOYSA-N
• XLogP: 14.32
• TPSA: 68.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.79
LogP ≤ 5	14.32
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 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3,4-diisocyanophenyl]benzonitrile?

The IUPAC name of 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3,4-diisocyanophenyl]benzonitrile (CID 140794068) is 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3,4-diisocyanophenyl]benzonitrile.

What is the SMILES notation for 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3,4-diisocyanophenyl]benzonitrile?

The canonical SMILES for 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3,4-diisocyanophenyl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc(C#N)cc2-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1[N+]#[C-].

What is the InChIKey of 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3,4-diisocyanophenyl]benzonitrile?

The InChIKey is XZAJWGIGCGQHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25N5O2/c1-53-40-26-25-35(47(46(40)54-2)56-42-16-8-4-12-31(42)37-22-24-39-34-14-6-10-18-45(34)58-51(39)49(37)56)32-20-19-29(28-52)27-43(32)55-41-15-7-3-11-30(41)36-21-23-38-33-13-5-9-17-44(33)57-50(38)48(36)55/h3-27H.

What are the key properties of 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3,4-diisocyanophenyl]benzonitrile?

3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3,4-diisocyanophenyl]benzonitrile has a molecular weight of 739.79 g/mol, XLogP of 14.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3,4-diisocyanophenyl]benzonitrile is sourced from PubChem (CID 140794068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).