12-[3-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole

C44H24N4O — CID 140793949

About 12-[3-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole

12-[3-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 140793949) has the molecular formula C44H24N4O and a molecular weight of 624.70 g/mol. Its IUPAC name is 12-[3-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[3-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
• PubChem CID: 140793949
• Molecular Formula: C44H24N4O
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.20
• IUPAC Name: 12-[3-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
• SMILES: [C-]#[N+]c1ccc(-c2cccc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c2)c(-n2c3ccccc3c3ccccc32)c1[N+]#[C-]
• InChI: InChI=1S/C44H24N4O/c1-45-36-25-24-29(42(41(36)46-2)48-38-19-8-3-14-30(38)31-15-4-9-20-39(31)48)27-12-11-13-28(26-27)47-37-18-7-5-16-32(37)34-22-23-35-33-17-6-10-21-40(33)49-44(35)43(34)47/h3-26H
• InChIKey: LRINPRJIKVNFLH-UHFFFAOYSA-N
• XLogP: 12.55
• TPSA: 31.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.70
LogP ≤ 5	12.55
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 12-[3-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole?

The IUPAC name of 12-[3-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole (CID 140793949) is 12-[3-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole.

What is the SMILES notation for 12-[3-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole?

The canonical SMILES for 12-[3-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole is [C-]#[N+]c1ccc(-c2cccc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c2)c(-n2c3ccccc3c3ccccc32)c1[N+]#[C-].

What is the InChIKey of 12-[3-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole?

The InChIKey is LRINPRJIKVNFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4O/c1-45-36-25-24-29(42(41(36)46-2)48-38-19-8-3-14-30(38)31-15-4-9-20-39(31)48)27-12-11-13-28(26-27)47-37-18-7-5-16-32(37)34-22-23-35-33-17-6-10-21-40(33)49-44(35)43(34)47/h3-26H.

What are the key properties of 12-[3-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole?

12-[3-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 624.70 g/mol, XLogP of 12.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 140793949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).