4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanophenyl]benzonitrile

C50H26N4O2 — CID 140793963

About 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanophenyl]benzonitrile

4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanophenyl]benzonitrile (PubChem CID 140793963) has the molecular formula C50H26N4O2 and a molecular weight of 714.78 g/mol. Its IUPAC name is 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanophenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanophenyl]benzonitrile
• PubChem CID: 140793963
• Molecular Formula: C50H26N4O2
• Molecular Weight: 714.78 g/mol
• Exact Mass: 714.21
• IUPAC Name: 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanophenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-c2cc(C#N)ccc2-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1
• InChI: InChI=1S/C50H26N4O2/c1-52-30-19-23-42(54-40-15-7-3-13-36(40)48-44(54)25-21-34-32-11-5-9-17-46(32)56-50(34)48)38(27-30)37-26-29(28-51)18-22-41(37)53-39-14-6-2-12-35(39)47-43(53)24-20-33-31-10-4-8-16-45(31)55-49(33)47/h2-27H
• InChIKey: WHOISRJIJYLQMZ-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 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanophenyl]benzonitrile?

The IUPAC name of 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanophenyl]benzonitrile (CID 140793963) is 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanophenyl]benzonitrile.

What is the SMILES notation for 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanophenyl]benzonitrile?

The canonical SMILES for 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanophenyl]benzonitrile is [C-]#[N+]c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-c2cc(C#N)ccc2-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1.

What is the InChIKey of 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanophenyl]benzonitrile?

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

What are the key properties of 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanophenyl]benzonitrile?

4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-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 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanophenyl]benzonitrile is sourced from PubChem (CID 140793963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).