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

C49H29N3O — CID 153411284

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

5-[3-carbazol-9-yl-4-[4-(2-isocyanophenyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 153411284) has the molecular formula C49H29N3O and a molecular weight of 675.79 g/mol. Its IUPAC name is 5-[3-carbazol-9-yl-4-[4-(2-isocyanophenyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[3-carbazol-9-yl-4-[4-(2-isocyanophenyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 153411284
• Molecular Formula: C49H29N3O
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.23
• IUPAC Name: 5-[3-carbazol-9-yl-4-[4-(2-isocyanophenyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
• SMILES: [C-]#[N+]c1ccccc1-c1ccc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2-n2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C49H29N3O/c1-50-41-17-7-2-12-34(41)31-22-24-32(25-23-31)35-27-26-33(30-46(35)52-42-18-8-3-13-36(42)37-14-4-9-19-43(37)52)51-44-20-10-5-16-40(44)48-45(51)29-28-39-38-15-6-11-21-47(38)53-49(39)48/h2-30H
• InChIKey: LUCQBLYUMUCPEG-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 27.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.79
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[3-carbazol-9-yl-4-[4-(2-isocyanophenyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole (CID 153411284) is 5-[3-carbazol-9-yl-4-[4-(2-isocyanophenyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole.

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

The canonical SMILES for 5-[3-carbazol-9-yl-4-[4-(2-isocyanophenyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole is [C-]#[N+]c1ccccc1-c1ccc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2-n2c3ccccc3c3ccccc32)cc1.

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

The InChIKey is LUCQBLYUMUCPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O/c1-50-41-17-7-2-12-34(41)31-22-24-32(25-23-31)35-27-26-33(30-46(35)52-42-18-8-3-13-36(42)37-14-4-9-19-43(37)52)51-44-20-10-5-16-40(44)48-45(51)29-28-39-38-15-6-11-21-47(38)53-49(39)48/h2-30H.

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

5-[3-carbazol-9-yl-4-[4-(2-isocyanophenyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 675.79 g/mol, XLogP of 13.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-carbazol-9-yl-4-[4-(2-isocyanophenyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 153411284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).