9-[3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-5-isocyanophenyl]carbazole-3-carbonitrile

C50H28N4O — CID 140823056

About 9-[3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-5-isocyanophenyl]carbazole-3-carbonitrile

9-[3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-5-isocyanophenyl]carbazole-3-carbonitrile (PubChem CID 140823056) has the molecular formula C50H28N4O and a molecular weight of 700.80 g/mol. Its IUPAC name is 9-[3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-5-isocyanophenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-5-isocyanophenyl]carbazole-3-carbonitrile
• PubChem CID: 140823056
• Molecular Formula: C50H28N4O
• Molecular Weight: 700.80 g/mol
• Exact Mass: 700.23
• IUPAC Name: 9-[3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-5-isocyanophenyl]carbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1cc(-c2ccccc2-c2cccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1
• InChI: InChI=1S/C50H28N4O/c1-52-34-26-33(28-36(29-34)54-44-18-7-4-15-39(44)43-25-31(30-51)21-23-46(43)54)38-14-3-2-13-37(38)32-11-10-12-35(27-32)53-45-19-8-5-17-42(45)49-47(53)24-22-41-40-16-6-9-20-48(40)55-50(41)49/h2-29H
• InChIKey: UWZFTEAMMCZGMW-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 9-[3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-5-isocyanophenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-5-isocyanophenyl]carbazole-3-carbonitrile (CID 140823056) is 9-[3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-5-isocyanophenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-5-isocyanophenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-5-isocyanophenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cc(-c2ccccc2-c2cccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1.

What is the InChIKey of 9-[3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-5-isocyanophenyl]carbazole-3-carbonitrile?

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

What are the key properties of 9-[3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-5-isocyanophenyl]carbazole-3-carbonitrile?

9-[3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-5-isocyanophenyl]carbazole-3-carbonitrile 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 9-[3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-5-isocyanophenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 140823056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).