9-(3-carbazol-9-ylphenyl)-4-(4-isocyanophenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine

C41H24N4O — CID 155601196

About 9-(3-carbazol-9-ylphenyl)-4-(4-isocyanophenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine

9-(3-carbazol-9-ylphenyl)-4-(4-isocyanophenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 155601196) has the molecular formula C41H24N4O and a molecular weight of 588.67 g/mol. Its IUPAC name is 9-(3-carbazol-9-ylphenyl)-4-(4-isocyanophenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 9-(3-carbazol-9-ylphenyl)-4-(4-isocyanophenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 155601196
• Molecular Formula: C41H24N4O
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.20
• IUPAC Name: 9-(3-carbazol-9-ylphenyl)-4-(4-isocyanophenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: [C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc3c2oc2cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c23)cc1
• InChI: InChI=1S/C41H24N4O/c1-42-29-23-21-26(22-24-29)38-40-39(44-41(43-38)27-11-3-2-4-12-27)37-31(17-10-20-36(37)46-40)28-13-9-14-30(25-28)45-34-18-7-5-15-32(34)33-16-6-8-19-35(33)45/h2-25H
• InChIKey: IYMQZKAVHYMXFR-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 48.21 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	11.02
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-carbazol-9-ylphenyl)-4-(4-isocyanophenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 9-(3-carbazol-9-ylphenyl)-4-(4-isocyanophenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 155601196) is 9-(3-carbazol-9-ylphenyl)-4-(4-isocyanophenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 9-(3-carbazol-9-ylphenyl)-4-(4-isocyanophenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 9-(3-carbazol-9-ylphenyl)-4-(4-isocyanophenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is [C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc3c2oc2cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c23)cc1.

What is the InChIKey of 9-(3-carbazol-9-ylphenyl)-4-(4-isocyanophenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is IYMQZKAVHYMXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4O/c1-42-29-23-21-26(22-24-29)38-40-39(44-41(43-38)27-11-3-2-4-12-27)37-31(17-10-20-36(37)46-40)28-13-9-14-30(25-28)45-34-18-7-5-15-32(34)33-16-6-8-19-35(33)45/h2-25H.

What are the key properties of 9-(3-carbazol-9-ylphenyl)-4-(4-isocyanophenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?

9-(3-carbazol-9-ylphenyl)-4-(4-isocyanophenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 588.67 g/mol, XLogP of 11.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-carbazol-9-ylphenyl)-4-(4-isocyanophenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 155601196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).