1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline

C49H31N5 — CID 146185478

About 1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline

1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline (PubChem CID 146185478) has the molecular formula C49H31N5 and a molecular weight of 689.82 g/mol. Its IUPAC name is 1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline.

Molecular Properties

• Compound Name: 1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline
• PubChem CID: 146185478
• Molecular Formula: C49H31N5
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.26
• IUPAC Name: 1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc(-c6ccncc6)cc(-c6ccncc6)n5)c5ccccc45)cc3)c3c(ccc4ccccc43)n2)cc1
• InChI: InChI=1S/C49H31N5/c1-2-9-35(10-3-1)45-30-43(48-39-11-5-4-8-32(39)18-21-44(48)52-45)34-16-14-33(15-17-34)38-19-20-42(41-13-7-6-12-40(38)41)49-53-46(36-22-26-50-27-23-36)31-47(54-49)37-24-28-51-29-25-37/h1-31H
• InChIKey: ZUBVZLFZXIWNQJ-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline?

The IUPAC name of 1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline (CID 146185478) is 1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline.

What is the SMILES notation for 1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline?

The canonical SMILES for 1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc(-c6ccncc6)cc(-c6ccncc6)n5)c5ccccc45)cc3)c3c(ccc4ccccc43)n2)cc1.

What is the InChIKey of 1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline?

The InChIKey is ZUBVZLFZXIWNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5/c1-2-9-35(10-3-1)45-30-43(48-39-11-5-4-8-32(39)18-21-44(48)52-45)34-16-14-33(15-17-34)38-19-20-42(41-13-7-6-12-40(38)41)49-53-46(36-22-26-50-27-23-36)31-47(54-49)37-24-28-51-29-25-37/h1-31H.

What are the key properties of 1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline?

1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline has a molecular weight of 689.82 g/mol, XLogP of 12.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline is sourced from PubChem (CID 146185478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).