4-[4-[3-(9H-fluoren-9-yl)-6-isocyanocarbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine

C60H36N4O — CID 176740731

About 4-[4-[3-(9H-fluoren-9-yl)-6-isocyanocarbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine

4-[4-[3-(9H-fluoren-9-yl)-6-isocyanocarbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 176740731) has the molecular formula C60H36N4O and a molecular weight of 828.98 g/mol. Its IUPAC name is 4-[4-[3-(9H-fluoren-9-yl)-6-isocyanocarbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[3-(9H-fluoren-9-yl)-6-isocyanocarbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 176740731
• Molecular Formula: C60H36N4O
• Molecular Weight: 828.98 g/mol
• Exact Mass: 828.29
• IUPAC Name: 4-[4-[3-(9H-fluoren-9-yl)-6-isocyanocarbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(C3c4ccccc4-c4ccccc43)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc3c2oc2ccccc23)cc1-c1ccccc1
• InChI: InChI=1S/C60H36N4O/c1-61-42-30-32-53-51(36-42)50-33-40(55-45-25-13-11-23-43(45)44-24-12-14-26-46(44)55)29-31-52(50)64(53)58-48(37-17-5-2-6-18-37)34-41(35-49(58)38-19-7-3-8-20-38)56-59-57(47-27-15-16-28-54(47)65-59)63-60(62-56)39-21-9-4-10-22-39/h2-36,55H
• InChIKey: QMMCBIXHEPVPNN-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 48.21 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.98
LogP ≤ 5	15.85
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 4-[4-[3-(9H-fluoren-9-yl)-6-isocyanocarbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-[4-[3-(9H-fluoren-9-yl)-6-isocyanocarbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 176740731) is 4-[4-[3-(9H-fluoren-9-yl)-6-isocyanocarbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-[4-[3-(9H-fluoren-9-yl)-6-isocyanocarbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-[4-[3-(9H-fluoren-9-yl)-6-isocyanocarbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is [C-]#[N+]c1ccc2c(c1)c1cc(C3c4ccccc4-c4ccccc43)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc3c2oc2ccccc23)cc1-c1ccccc1.

What is the InChIKey of 4-[4-[3-(9H-fluoren-9-yl)-6-isocyanocarbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is QMMCBIXHEPVPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N4O/c1-61-42-30-32-53-51(36-42)50-33-40(55-45-25-13-11-23-43(45)44-24-12-14-26-46(44)55)29-31-52(50)64(53)58-48(37-17-5-2-6-18-37)34-41(35-49(58)38-19-7-3-8-20-38)56-59-57(47-27-15-16-28-54(47)65-59)63-60(62-56)39-21-9-4-10-22-39/h2-36,55H.

What are the key properties of 4-[4-[3-(9H-fluoren-9-yl)-6-isocyanocarbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?

4-[4-[3-(9H-fluoren-9-yl)-6-isocyanocarbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 828.98 g/mol, XLogP of 15.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(9H-fluoren-9-yl)-6-isocyanocarbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 176740731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).