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

C50H26N4O2 — CID 140794156

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

2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-isocyanophenyl]benzonitrile (PubChem CID 140794156) 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)-4-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-isocyanophenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-isocyanophenyl]benzonitrile
• PubChem CID: 140794156
• Molecular Formula: C50H26N4O2
• Molecular Weight: 714.78 g/mol
• Exact Mass: 714.21
• IUPAC Name: 2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-isocyanophenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc(C#N)c(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c2)cc1-n1c2ccccc2c2ccc3c4ccccc4oc3c21
• InChI: InChI=1S/C50H26N4O2/c1-52-40-25-20-30(27-44(40)54-42-15-7-3-11-33(42)37-22-24-39-35-13-5-9-17-46(35)56-50(39)48(37)54)29-18-19-31(28-51)43(26-29)53-41-14-6-2-10-32(41)36-21-23-38-34-12-4-8-16-45(34)55-49(38)47(36)53/h2-27H
• InChIKey: KGYHWGZTVODHFD-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)-4-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-isocyanophenyl]benzonitrile?

The IUPAC name of 2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-isocyanophenyl]benzonitrile (CID 140794156) is 2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-isocyanophenyl]benzonitrile.

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

The canonical SMILES for 2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-isocyanophenyl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc(C#N)c(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c2)cc1-n1c2ccccc2c2ccc3c4ccccc4oc3c21.

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

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

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

2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-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)-4-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-isocyanophenyl]benzonitrile is sourced from PubChem (CID 140794156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).