4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline

C63H39N3 — CID 89137298

About 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline

4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline (PubChem CID 89137298) has the molecular formula C63H39N3 and a molecular weight of 838.03 g/mol. Its IUPAC name is 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline.

Molecular Properties

• Compound Name: 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline
• PubChem CID: 89137298
• Molecular Formula: C63H39N3
• Molecular Weight: 838.03 g/mol
• Exact Mass: 837.31
• IUPAC Name: 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline
• SMILES: c1ccc(-c2cc(-c3ccc(-c4cc(-c5cc6ccccc6c6ccccc56)nc5c4cc(-c4cc6ccccc6c6ccccc46)c4ccccc45)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C63H39N3/c1-3-17-41(18-4-1)59-39-60(66-63(65-59)43-19-5-2-6-20-43)42-33-31-40(32-34-42)54-38-61(57-36-45-22-8-10-24-47(45)49-26-12-14-28-51(49)57)64-62-53-30-16-15-29-52(53)56(37-58(54)62)55-35-44-21-7-9-23-46(44)48-25-11-13-27-50(48)55/h1-39H
• InChIKey: JULDVJGZGYOACW-UHFFFAOYSA-N
• XLogP: 16.79
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.03
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline?

The IUPAC name of 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline (CID 89137298) is 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline.

What is the SMILES notation for 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline?

The canonical SMILES for 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline is c1ccc(-c2cc(-c3ccc(-c4cc(-c5cc6ccccc6c6ccccc56)nc5c4cc(-c4cc6ccccc6c6ccccc46)c4ccccc45)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline?

The InChIKey is JULDVJGZGYOACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N3/c1-3-17-41(18-4-1)59-39-60(66-63(65-59)43-19-5-2-6-20-43)42-33-31-40(32-34-42)54-38-61(57-36-45-22-8-10-24-47(45)49-26-12-14-28-51(49)57)64-62-53-30-16-15-29-52(53)56(37-58(54)62)55-35-44-21-7-9-23-46(44)48-25-11-13-27-50(48)55/h1-39H.

What are the key properties of 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline?

4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline has a molecular weight of 838.03 g/mol, XLogP of 16.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline is sourced from PubChem (CID 89137298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).