6-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline

C53H35N3 — CID 166568779

About 6-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline

6-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline (PubChem CID 166568779) has the molecular formula C53H35N3 and a molecular weight of 713.88 g/mol. Its IUPAC name is 6-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline.

Molecular Properties

• Compound Name: 6-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline
• PubChem CID: 166568779
• Molecular Formula: C53H35N3
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.28
• IUPAC Name: 6-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline
• SMILES: c1ccc(-c2cc(-c3cccc(-c4cccc(-c5cc6nc(-c7ccccc7)cc(-c7ccccc7)c6c6ccccc56)c4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C53H35N3/c1-5-17-36(18-6-1)47-34-48(37-19-7-2-8-20-37)54-51-33-46(44-29-13-14-30-45(44)52(47)51)42-27-15-25-40(31-42)41-26-16-28-43(32-41)50-35-49(38-21-9-3-10-22-38)55-53(56-50)39-23-11-4-12-24-39/h1-35H
• InChIKey: FJYAKTIZADKSJQ-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	13.85
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-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline?

The IUPAC name of 6-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline (CID 166568779) is 6-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline.

What is the SMILES notation for 6-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline?

The canonical SMILES for 6-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline is c1ccc(-c2cc(-c3cccc(-c4cccc(-c5cc6nc(-c7ccccc7)cc(-c7ccccc7)c6c6ccccc56)c4)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 6-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline?

The InChIKey is FJYAKTIZADKSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3/c1-5-17-36(18-6-1)47-34-48(37-19-7-2-8-20-37)54-51-33-46(44-29-13-14-30-45(44)52(47)51)42-27-15-25-40(31-42)41-26-16-28-43(32-41)50-35-49(38-21-9-3-10-22-38)55-53(56-50)39-23-11-4-12-24-39/h1-35H.

What are the key properties of 6-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline?

6-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline has a molecular weight of 713.88 g/mol, XLogP of 13.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline is sourced from PubChem (CID 166568779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).