5-[3-(4-benzo[g]quinolin-10-yl-6-phenyl-1,3,5-triazin-2-yl)-5-benzo[h]quinolin-5-ylphenyl]-1,10-phenanthroline

C53H31N7 — CID 153466085

About 5-[3-(4-benzo[g]quinolin-10-yl-6-phenyl-1,3,5-triazin-2-yl)-5-benzo[h]quinolin-5-ylphenyl]-1,10-phenanthroline

5-[3-(4-benzo[g]quinolin-10-yl-6-phenyl-1,3,5-triazin-2-yl)-5-benzo[h]quinolin-5-ylphenyl]-1,10-phenanthroline (PubChem CID 153466085) has the molecular formula C53H31N7 and a molecular weight of 765.88 g/mol. Its IUPAC name is 5-[3-(4-benzo[g]quinolin-10-yl-6-phenyl-1,3,5-triazin-2-yl)-5-benzo[h]quinolin-5-ylphenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 5-[3-(4-benzo[g]quinolin-10-yl-6-phenyl-1,3,5-triazin-2-yl)-5-benzo[h]quinolin-5-ylphenyl]-1,10-phenanthroline
• PubChem CID: 153466085
• Molecular Formula: C53H31N7
• Molecular Weight: 765.88 g/mol
• Exact Mass: 765.26
• IUPAC Name: 5-[3-(4-benzo[g]quinolin-10-yl-6-phenyl-1,3,5-triazin-2-yl)-5-benzo[h]quinolin-5-ylphenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2nc(-c3cc(-c4cc5ccccc5c5ncccc45)cc(-c4cc5cccnc5c5ncccc45)c3)nc(-c3c4ccccc4cc4cccnc34)n2)cc1
• InChI: InChI=1S/C53H31N7/c1-2-12-32(13-3-1)51-58-52(60-53(59-51)46-40-18-6-4-14-33(40)26-35-16-8-22-54-47(35)46)39-28-37(44-30-34-15-5-7-19-41(34)49-42(44)20-10-24-56-49)27-38(29-39)45-31-36-17-9-23-55-48(36)50-43(45)21-11-25-57-50/h1-31H
• InChIKey: LSDPLBMKWRDFSF-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.88
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-benzo[g]quinolin-10-yl-6-phenyl-1,3,5-triazin-2-yl)-5-benzo[h]quinolin-5-ylphenyl]-1,10-phenanthroline?

The IUPAC name of 5-[3-(4-benzo[g]quinolin-10-yl-6-phenyl-1,3,5-triazin-2-yl)-5-benzo[h]quinolin-5-ylphenyl]-1,10-phenanthroline (CID 153466085) is 5-[3-(4-benzo[g]quinolin-10-yl-6-phenyl-1,3,5-triazin-2-yl)-5-benzo[h]quinolin-5-ylphenyl]-1,10-phenanthroline.

What is the SMILES notation for 5-[3-(4-benzo[g]quinolin-10-yl-6-phenyl-1,3,5-triazin-2-yl)-5-benzo[h]quinolin-5-ylphenyl]-1,10-phenanthroline?

The canonical SMILES for 5-[3-(4-benzo[g]quinolin-10-yl-6-phenyl-1,3,5-triazin-2-yl)-5-benzo[h]quinolin-5-ylphenyl]-1,10-phenanthroline is c1ccc(-c2nc(-c3cc(-c4cc5ccccc5c5ncccc45)cc(-c4cc5cccnc5c5ncccc45)c3)nc(-c3c4ccccc4cc4cccnc34)n2)cc1.

What is the InChIKey of 5-[3-(4-benzo[g]quinolin-10-yl-6-phenyl-1,3,5-triazin-2-yl)-5-benzo[h]quinolin-5-ylphenyl]-1,10-phenanthroline?

The InChIKey is LSDPLBMKWRDFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N7/c1-2-12-32(13-3-1)51-58-52(60-53(59-51)46-40-18-6-4-14-33(40)26-35-16-8-22-54-47(35)46)39-28-37(44-30-34-15-5-7-19-41(34)49-42(44)20-10-24-56-49)27-38(29-39)45-31-36-17-9-23-55-48(36)50-43(45)21-11-25-57-50/h1-31H.

What are the key properties of 5-[3-(4-benzo[g]quinolin-10-yl-6-phenyl-1,3,5-triazin-2-yl)-5-benzo[h]quinolin-5-ylphenyl]-1,10-phenanthroline?

5-[3-(4-benzo[g]quinolin-10-yl-6-phenyl-1,3,5-triazin-2-yl)-5-benzo[h]quinolin-5-ylphenyl]-1,10-phenanthroline has a molecular weight of 765.88 g/mol, XLogP of 12.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-benzo[g]quinolin-10-yl-6-phenyl-1,3,5-triazin-2-yl)-5-benzo[h]quinolin-5-ylphenyl]-1,10-phenanthroline is sourced from PubChem (CID 153466085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).