3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-2-isocyanobenzonitrile

C50H26N4O2 — CID 140794042

About 3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-2-isocyanobenzonitrile

3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-2-isocyanobenzonitrile (PubChem CID 140794042) has the molecular formula C50H26N4O2 and a molecular weight of 714.78 g/mol. Its IUPAC name is 3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-2-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-2-isocyanobenzonitrile
• PubChem CID: 140794042
• Molecular Formula: C50H26N4O2
• Molecular Weight: 714.78 g/mol
• Exact Mass: 714.21
• IUPAC Name: 3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-2-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1c(C#N)cc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)oc3ccccc35)c2)cc1-n1c2ccccc2c2cc3c(cc21)oc1ccccc13
• InChI: InChI=1S/C50H26N4O2/c1-52-50-31(28-51)21-30(23-45(50)54-42-18-7-3-14-34(42)38-25-40-36-16-5-9-20-47(36)56-49(40)27-44(38)54)29-11-10-12-32(22-29)53-41-17-6-2-13-33(41)37-24-39-35-15-4-8-19-46(35)55-48(39)26-43(37)53/h2-27H
• InChIKey: KSJOGQBWVIQYDE-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 3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-2-isocyanobenzonitrile?

The IUPAC name of 3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-2-isocyanobenzonitrile (CID 140794042) is 3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-2-isocyanobenzonitrile.

What is the SMILES notation for 3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-2-isocyanobenzonitrile?

The canonical SMILES for 3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-2-isocyanobenzonitrile is [C-]#[N+]c1c(C#N)cc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)oc3ccccc35)c2)cc1-n1c2ccccc2c2cc3c(cc21)oc1ccccc13.

What is the InChIKey of 3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-2-isocyanobenzonitrile?

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

What are the key properties of 3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-2-isocyanobenzonitrile?

3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-2-isocyanobenzonitrile 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 3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-2-isocyanobenzonitrile is sourced from PubChem (CID 140794042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).