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

C43H25N3O — CID 140794299

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

5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 140794299) has the molecular formula C43H25N3O and a molecular weight of 599.69 g/mol. Its IUPAC name is 5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 140794299
• Molecular Formula: C43H25N3O
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.20
• IUPAC Name: 5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole
• SMILES: [C-]#[N+]c1cccc(-c2cccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C43H25N3O/c1-44-35-19-11-18-29(42(35)46-36-20-6-2-14-30(36)31-15-3-7-21-37(31)46)27-12-10-13-28(26-27)45-38-22-8-4-17-34(38)41-39(45)25-24-33-32-16-5-9-23-40(32)47-43(33)41/h2-26H
• InChIKey: BMTUGBAKNJPGLQ-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 27.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	12.00
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-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole (CID 140794299) is 5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole.

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

The canonical SMILES for 5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole is [C-]#[N+]c1cccc(-c2cccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)c1-n1c2ccccc2c2ccccc21.

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

The InChIKey is BMTUGBAKNJPGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3O/c1-44-35-19-11-18-29(42(35)46-36-20-6-2-14-30(36)31-15-3-7-21-37(31)46)27-12-10-13-28(26-27)45-38-22-8-4-17-34(38)41-39(45)25-24-33-32-16-5-9-23-40(32)47-43(33)41/h2-26H.

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

5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 599.69 g/mol, XLogP of 12.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 140794299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).