2-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-9-phenyl-1,10-phenanthroline

C53H33N5 — CID 134596787

About 2-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-9-phenyl-1,10-phenanthroline

2-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-9-phenyl-1,10-phenanthroline (PubChem CID 134596787) has the molecular formula C53H33N5 and a molecular weight of 739.88 g/mol. Its IUPAC name is 2-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-9-phenyl-1,10-phenanthroline
• PubChem CID: 134596787
• Molecular Formula: C53H33N5
• Molecular Weight: 739.88 g/mol
• Exact Mass: 739.27
• IUPAC Name: 2-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-9-phenyl-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc6cc(-c7ccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c8ccccc78)ccc6c5)nc4c3n2)cc1
• InChI: InChI=1S/C53H33N5/c1-4-12-34(13-5-1)47-30-26-35-20-21-36-27-31-48(55-50(36)49(35)54-47)42-25-23-39-32-41(24-22-40(39)33-42)43-28-29-46(45-19-11-10-18-44(43)45)53-57-51(37-14-6-2-7-15-37)56-52(58-53)38-16-8-3-9-17-38/h1-33H
• InChIKey: MNPQYYUUOAXTFT-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.88
LogP ≤ 5	13.28
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 2-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-9-phenyl-1,10-phenanthroline?

The IUPAC name of 2-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-9-phenyl-1,10-phenanthroline (CID 134596787) is 2-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-9-phenyl-1,10-phenanthroline.

What is the SMILES notation for 2-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-9-phenyl-1,10-phenanthroline?

The canonical SMILES for 2-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-9-phenyl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc6cc(-c7ccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c8ccccc78)ccc6c5)nc4c3n2)cc1.

What is the InChIKey of 2-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-9-phenyl-1,10-phenanthroline?

The InChIKey is MNPQYYUUOAXTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5/c1-4-12-34(13-5-1)47-30-26-35-20-21-36-27-31-48(55-50(36)49(35)54-47)42-25-23-39-32-41(24-22-40(39)33-42)43-28-29-46(45-19-11-10-18-44(43)45)53-57-51(37-14-6-2-7-15-37)56-52(58-53)38-16-8-3-9-17-38/h1-33H.

What are the key properties of 2-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-9-phenyl-1,10-phenanthroline?

2-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-9-phenyl-1,10-phenanthroline has a molecular weight of 739.88 g/mol, XLogP of 13.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 134596787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).