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

C45H29N5 — CID 142752628

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

2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-1,10-phenanthroline (PubChem CID 142752628) has the molecular formula C45H29N5 and a molecular weight of 639.76 g/mol. Its IUPAC name is 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-1,10-phenanthroline
• PubChem CID: 142752628
• Molecular Formula: C45H29N5
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.24
• IUPAC Name: 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc(-c3ccc4ccc5cccnc5c4n3)c2)cc1
• InChI: InChI=1S/C45H29N5/c1-4-12-30(13-5-1)37-27-38(29-39(28-37)40-24-23-32-22-21-31-20-11-25-46-41(31)42(32)47-40)35-18-10-19-36(26-35)45-49-43(33-14-6-2-7-15-33)48-44(50-45)34-16-8-3-9-17-34/h1-29H
• InChIKey: PUXUQAKBJXLORX-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	10.97
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-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-1,10-phenanthroline?

The IUPAC name of 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-1,10-phenanthroline (CID 142752628) is 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-1,10-phenanthroline is c1ccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc(-c3ccc4ccc5cccnc5c4n3)c2)cc1.

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

The InChIKey is PUXUQAKBJXLORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5/c1-4-12-30(13-5-1)37-27-38(29-39(28-37)40-24-23-32-22-21-31-20-11-25-46-41(31)42(32)47-40)35-18-10-19-36(26-35)45-49-43(33-14-6-2-7-15-33)48-44(50-45)34-16-8-3-9-17-34/h1-29H.

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

2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-1,10-phenanthroline has a molecular weight of 639.76 g/mol, XLogP of 10.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-1,10-phenanthroline is sourced from PubChem (CID 142752628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).