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

C46H30N4 — CID 146185389

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

1-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-phenylbenzo[f]quinoline (PubChem CID 146185389) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 1-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-phenylbenzo[f]quinoline.

Molecular Properties

• Compound Name: 1-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-phenylbenzo[f]quinoline
• PubChem CID: 146185389
• Molecular Formula: C46H30N4
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.25
• IUPAC Name: 1-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-phenylbenzo[f]quinoline
• SMILES: c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)c3)c3c(ccc4ccccc43)n2)cc1
• InChI: InChI=1S/C46H30N4/c1-2-12-34(13-3-1)43-30-39(46-38-16-5-4-11-33(38)23-24-42(46)49-43)36-15-10-14-35(27-36)31-19-21-32(22-20-31)37-28-44(40-17-6-8-25-47-40)50-45(29-37)41-18-7-9-26-48-41/h1-30H
• InChIKey: MCWHKBDFUFGYMN-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	11.57
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 1-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-phenylbenzo[f]quinoline?

The IUPAC name of 1-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-phenylbenzo[f]quinoline (CID 146185389) is 1-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-phenylbenzo[f]quinoline.

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

The canonical SMILES for 1-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-phenylbenzo[f]quinoline is c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)c3)c3c(ccc4ccccc43)n2)cc1.

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

The InChIKey is MCWHKBDFUFGYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c1-2-12-34(13-3-1)43-30-39(46-38-16-5-4-11-33(38)23-24-42(46)49-43)36-15-10-14-35(27-36)31-19-21-32(22-20-31)37-28-44(40-17-6-8-25-47-40)50-45(29-37)41-18-7-9-26-48-41/h1-30H.

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

1-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-phenylbenzo[f]quinoline has a molecular weight of 638.77 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-phenylbenzo[f]quinoline is sourced from PubChem (CID 146185389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).