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

C57H39N5 — CID 163755710

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

2-[3-[4-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]phenyl]-4,9-diphenyl-1,10-phenanthroline (PubChem CID 163755710) has the molecular formula C57H39N5 and a molecular weight of 793.97 g/mol. Its IUPAC name is 2-[3-[4-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]phenyl]-4,9-diphenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-[4-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]phenyl]-4,9-diphenyl-1,10-phenanthroline
• PubChem CID: 163755710
• Molecular Formula: C57H39N5
• Molecular Weight: 793.97 g/mol
• Exact Mass: 793.32
• IUPAC Name: 2-[3-[4-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]phenyl]-4,9-diphenyl-1,10-phenanthroline
• SMILES: c1ccc(C2=NC(c3ccccc3)NC(c3cccc(-c4ccc(-c5cccc(-c6cc(-c7ccccc7)c7ccc8ccc(-c9ccccc9)nc8c7n6)c5)cc4)c3)=N2)cc1
• InChI: InChI=1S/C57H39N5/c1-5-15-40(16-6-1)50-37-52(59-54-49(50)33-31-42-32-34-51(58-53(42)54)41-17-7-2-8-18-41)47-25-13-23-45(35-47)38-27-29-39(30-28-38)46-24-14-26-48(36-46)57-61-55(43-19-9-3-10-20-43)60-56(62-57)44-21-11-4-12-22-44/h1-37,55H,(H,60,61,62)
• InChIKey: LTVXBILLLWYWNN-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.97
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	1
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-[4-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]phenyl]-4,9-diphenyl-1,10-phenanthroline?

The IUPAC name of 2-[3-[4-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]phenyl]-4,9-diphenyl-1,10-phenanthroline (CID 163755710) is 2-[3-[4-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]phenyl]-4,9-diphenyl-1,10-phenanthroline.

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

The canonical SMILES for 2-[3-[4-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]phenyl]-4,9-diphenyl-1,10-phenanthroline is c1ccc(C2=NC(c3ccccc3)NC(c3cccc(-c4ccc(-c5cccc(-c6cc(-c7ccccc7)c7ccc8ccc(-c9ccccc9)nc8c7n6)c5)cc4)c3)=N2)cc1.

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

The InChIKey is LTVXBILLLWYWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N5/c1-5-15-40(16-6-1)50-37-52(59-54-49(50)33-31-42-32-34-51(58-53(42)54)41-17-7-2-8-18-41)47-25-13-23-45(35-47)38-27-29-39(30-28-38)46-24-14-26-48(36-46)57-61-55(43-19-9-3-10-20-43)60-56(62-57)44-21-11-4-12-22-44/h1-37,55H,(H,60,61,62).

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

2-[3-[4-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]phenyl]-4,9-diphenyl-1,10-phenanthroline has a molecular weight of 793.97 g/mol, XLogP of 13.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]phenyl]-4,9-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 163755710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).