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

C53H33N5 — CID 137472762

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

9-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline (PubChem CID 137472762) has the molecular formula C53H33N5 and a molecular weight of 739.88 g/mol. Its IUPAC name is 9-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 9-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline
• PubChem CID: 137472762
• Molecular Formula: C53H33N5
• Molecular Weight: 739.88 g/mol
• Exact Mass: 739.27
• IUPAC Name: 9-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7nc8c(ccc9cccnc98)cc7c6)cc5)c5ccccc45)cc3)n2)cc1
• InChI: InChI=1S/C53H33N5/c1-3-10-38(11-4-1)51-56-52(39-12-5-2-6-13-39)58-53(57-51)40-24-21-36(22-25-40)45-29-28-44(46-15-7-8-16-47(45)46)35-19-17-34(18-20-35)41-27-30-48-43(32-41)33-42-26-23-37-14-9-31-54-49(37)50(42)55-48/h1-33H
• InChIKey: OGGKGCOTWYRVFS-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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline (CID 137472762) is 9-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline.

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

The canonical SMILES for 9-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7nc8c(ccc9cccnc98)cc7c6)cc5)c5ccccc45)cc3)n2)cc1.

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

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

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

9-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][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 9-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 137472762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).