6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,4-diphenylbenzo[h]quinoline

C47H31N3 — CID 70958979

About 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,4-diphenylbenzo[h]quinoline

6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,4-diphenylbenzo[h]quinoline (PubChem CID 70958979) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,4-diphenylbenzo[h]quinoline.

Molecular Properties

• Compound Name: 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,4-diphenylbenzo[h]quinoline
• PubChem CID: 70958979
• Molecular Formula: C47H31N3
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.25
• IUPAC Name: 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,4-diphenylbenzo[h]quinoline
• SMILES: c1ccc(-c2cc(-c3ccc(-c4cc5c(-c6ccccc6)cc(-c6ccccc6)nc5c5ccccc45)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C47H31N3/c1-5-15-32(16-6-1)41-30-43(34-17-7-2-8-18-34)48-46-39-24-14-13-23-38(39)40(29-42(41)46)33-25-27-36(28-26-33)45-31-44(35-19-9-3-10-20-35)49-47(50-45)37-21-11-4-12-22-37/h1-31H
• InChIKey: UJJBJCPLMPRWCP-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	12.18
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 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,4-diphenylbenzo[h]quinoline?

The IUPAC name of 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,4-diphenylbenzo[h]quinoline (CID 70958979) is 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,4-diphenylbenzo[h]quinoline.

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

The canonical SMILES for 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,4-diphenylbenzo[h]quinoline is c1ccc(-c2cc(-c3ccc(-c4cc5c(-c6ccccc6)cc(-c6ccccc6)nc5c5ccccc45)cc3)nc(-c3ccccc3)n2)cc1.

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

The InChIKey is UJJBJCPLMPRWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-5-15-32(16-6-1)41-30-43(34-17-7-2-8-18-34)48-46-39-24-14-13-23-38(39)40(29-42(41)46)33-25-27-36(28-26-33)45-31-44(35-19-9-3-10-20-35)49-47(50-45)37-21-11-4-12-22-37/h1-31H.

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

6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,4-diphenylbenzo[h]quinoline has a molecular weight of 637.79 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,4-diphenylbenzo[h]quinoline is sourced from PubChem (CID 70958979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).