3-phenyl-1-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzo[f]quinoline

C48H30N6 — CID 146185651

About 3-phenyl-1-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzo[f]quinoline

3-phenyl-1-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzo[f]quinoline (PubChem CID 146185651) has the molecular formula C48H30N6 and a molecular weight of 690.81 g/mol. Its IUPAC name is 3-phenyl-1-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzo[f]quinoline.

Molecular Properties

• Compound Name: 3-phenyl-1-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzo[f]quinoline
• PubChem CID: 146185651
• Molecular Formula: C48H30N6
• Molecular Weight: 690.81 g/mol
• Exact Mass: 690.25
• IUPAC Name: 3-phenyl-1-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzo[f]quinoline
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc(-c6ccncc6)nc(-c6cccnc6)n5)c5ccccc45)cc3)c3c(ccc4ccccc43)n2)cc1
• InChI: InChI=1S/C48H30N6/c1-2-10-34(11-3-1)44-29-42(45-38-13-5-4-9-31(38)20-23-43(45)51-44)33-18-16-32(17-19-33)37-21-22-41(40-15-7-6-14-39(37)40)48-53-46(35-24-27-49-28-25-35)52-47(54-48)36-12-8-26-50-30-36/h1-30H
• InChIKey: HCDVPTLFAWSKKA-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.81
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzo[f]quinoline?

The IUPAC name of 3-phenyl-1-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzo[f]quinoline (CID 146185651) is 3-phenyl-1-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzo[f]quinoline.

What is the SMILES notation for 3-phenyl-1-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzo[f]quinoline?

The canonical SMILES for 3-phenyl-1-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzo[f]quinoline is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc(-c6ccncc6)nc(-c6cccnc6)n5)c5ccccc45)cc3)c3c(ccc4ccccc43)n2)cc1.

What is the InChIKey of 3-phenyl-1-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzo[f]quinoline?

The InChIKey is HCDVPTLFAWSKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N6/c1-2-10-34(11-3-1)44-29-42(45-38-13-5-4-9-31(38)20-23-43(45)51-44)33-18-16-32(17-19-33)37-21-22-41(40-15-7-6-14-39(37)40)48-53-46(35-24-27-49-28-25-35)52-47(54-48)36-12-8-26-50-30-36/h1-30H.

What are the key properties of 3-phenyl-1-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzo[f]quinoline?

3-phenyl-1-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzo[f]quinoline has a molecular weight of 690.81 g/mol, XLogP of 11.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-1-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzo[f]quinoline is sourced from PubChem (CID 146185651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).