2-[3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-carbazol-9-ylphenyl]phenyl]-3-isocyanobenzonitrile

C50H28N4O — CID 153411275

About 2-[3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-carbazol-9-ylphenyl]phenyl]-3-isocyanobenzonitrile

2-[3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-carbazol-9-ylphenyl]phenyl]-3-isocyanobenzonitrile (PubChem CID 153411275) has the molecular formula C50H28N4O and a molecular weight of 700.80 g/mol. Its IUPAC name is 2-[3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-carbazol-9-ylphenyl]phenyl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-carbazol-9-ylphenyl]phenyl]-3-isocyanobenzonitrile
• PubChem CID: 153411275
• Molecular Formula: C50H28N4O
• Molecular Weight: 700.80 g/mol
• Exact Mass: 700.23
• IUPAC Name: 2-[3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-carbazol-9-ylphenyl]phenyl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cccc(C#N)c1-c1cccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1
• InChI: InChI=1S/C50H28N4O/c1-52-41-19-11-14-33(30-51)48(41)32-13-10-12-31(28-32)35-25-24-34(53-42-20-6-2-15-36(42)37-16-3-7-21-43(37)53)29-46(35)54-44-22-8-4-18-40(44)49-45(54)27-26-39-38-17-5-9-23-47(38)55-50(39)49/h2-29H
• InChIKey: UYOZQFJAYTVDDY-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 51.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.80
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-carbazol-9-ylphenyl]phenyl]-3-isocyanobenzonitrile?

The IUPAC name of 2-[3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-carbazol-9-ylphenyl]phenyl]-3-isocyanobenzonitrile (CID 153411275) is 2-[3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-carbazol-9-ylphenyl]phenyl]-3-isocyanobenzonitrile.

What is the SMILES notation for 2-[3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-carbazol-9-ylphenyl]phenyl]-3-isocyanobenzonitrile?

The canonical SMILES for 2-[3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-carbazol-9-ylphenyl]phenyl]-3-isocyanobenzonitrile is [C-]#[N+]c1cccc(C#N)c1-c1cccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1.

What is the InChIKey of 2-[3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-carbazol-9-ylphenyl]phenyl]-3-isocyanobenzonitrile?

The InChIKey is UYOZQFJAYTVDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4O/c1-52-41-19-11-14-33(30-51)48(41)32-13-10-12-31(28-32)35-25-24-34(53-42-20-6-2-15-36(42)37-16-3-7-21-43(37)53)29-46(35)54-44-22-8-4-18-40(44)49-45(54)27-26-39-38-17-5-9-23-47(38)55-50(39)49/h2-29H.

What are the key properties of 2-[3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-carbazol-9-ylphenyl]phenyl]-3-isocyanobenzonitrile?

2-[3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-carbazol-9-ylphenyl]phenyl]-3-isocyanobenzonitrile has a molecular weight of 700.80 g/mol, XLogP of 13.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-carbazol-9-ylphenyl]phenyl]-3-isocyanobenzonitrile is sourced from PubChem (CID 153411275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).