5-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3-diphenylbenzo[f]quinoline

C53H34N4 — CID 163998751

About 5-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3-diphenylbenzo[f]quinoline

5-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3-diphenylbenzo[f]quinoline (PubChem CID 163998751) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 5-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3-diphenylbenzo[f]quinoline.

Molecular Properties

• Compound Name: 5-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3-diphenylbenzo[f]quinoline
• PubChem CID: 163998751
• Molecular Formula: C53H34N4
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.28
• IUPAC Name: 5-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3-diphenylbenzo[f]quinoline
• SMILES: c1ccc(-c2cc(-c3ccccc3)c3c(n2)c(-c2cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)nc(-c4ccccc4)n2)cc2ccccc23)cc1
• InChI: InChI=1S/C53H34N4/c1-4-17-35(18-5-1)44-33-46(36-19-6-2-7-20-36)54-52-45(32-38-23-10-11-26-41(38)51(44)52)48-34-47(55-53(56-48)37-21-8-3-9-22-37)39-24-16-25-40(31-39)57-49-29-14-12-27-42(49)43-28-13-15-30-50(43)57/h1-34H
• InChIKey: UHAUHZSHGZFYGX-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3-diphenylbenzo[f]quinoline?

The IUPAC name of 5-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3-diphenylbenzo[f]quinoline (CID 163998751) is 5-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3-diphenylbenzo[f]quinoline.

What is the SMILES notation for 5-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3-diphenylbenzo[f]quinoline?

The canonical SMILES for 5-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3-diphenylbenzo[f]quinoline is c1ccc(-c2cc(-c3ccccc3)c3c(n2)c(-c2cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)nc(-c4ccccc4)n2)cc2ccccc23)cc1.

What is the InChIKey of 5-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3-diphenylbenzo[f]quinoline?

The InChIKey is UHAUHZSHGZFYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c1-4-17-35(18-5-1)44-33-46(36-19-6-2-7-20-36)54-52-45(32-38-23-10-11-26-41(38)51(44)52)48-34-47(55-53(56-48)37-21-8-3-9-22-37)39-24-16-25-40(31-39)57-49-29-14-12-27-42(49)43-28-13-15-30-50(43)57/h1-34H.

What are the key properties of 5-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3-diphenylbenzo[f]quinoline?

5-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3-diphenylbenzo[f]quinoline has a molecular weight of 726.88 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3-diphenylbenzo[f]quinoline is sourced from PubChem (CID 163998751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).