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

C58H36N4 — CID 138643962

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

1-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline (PubChem CID 138643962) has the molecular formula C58H36N4 and a molecular weight of 788.95 g/mol. Its IUPAC name is 1-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline.

Molecular Properties

• Compound Name: 1-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline
• PubChem CID: 138643962
• Molecular Formula: C58H36N4
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.29
• IUPAC Name: 1-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline
• SMILES: c1ccc(-c2cc(-c3cccc(-c4ccc(-c5nc(-c6cccc7ccccc67)nc(-c6cccc7ccccc67)n5)c5ccccc45)c3)c3c(ccc4ccccc43)n2)cc1
• InChI: InChI=1S/C58H36N4/c1-2-18-40(19-3-1)54-36-52(55-46-26-9-6-17-39(46)31-34-53(55)59-54)42-23-12-22-41(35-42)45-32-33-51(48-28-11-10-27-47(45)48)58-61-56(49-29-13-20-37-15-4-7-24-43(37)49)60-57(62-58)50-30-14-21-38-16-5-8-25-44(38)50/h1-36H
• InChIKey: HFVMQJFRZSJVHL-UHFFFAOYSA-N
• XLogP: 15.03
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	15.03
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-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline?

The IUPAC name of 1-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline (CID 138643962) is 1-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline.

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

The canonical SMILES for 1-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline is c1ccc(-c2cc(-c3cccc(-c4ccc(-c5nc(-c6cccc7ccccc67)nc(-c6cccc7ccccc67)n5)c5ccccc45)c3)c3c(ccc4ccccc43)n2)cc1.

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

The InChIKey is HFVMQJFRZSJVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4/c1-2-18-40(19-3-1)54-36-52(55-46-26-9-6-17-39(46)31-34-53(55)59-54)42-23-12-22-41(35-42)45-32-33-51(48-28-11-10-27-47(45)48)58-61-56(49-29-13-20-37-15-4-7-24-43(37)49)60-57(62-58)50-30-14-21-38-16-5-8-25-44(38)50/h1-36H.

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

1-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline has a molecular weight of 788.95 g/mol, XLogP of 15.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline is sourced from PubChem (CID 138643962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).