4-[4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline

C51H31N7 — CID 163509386

About 4-[4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline

4-[4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline (PubChem CID 163509386) has the molecular formula C51H31N7 and a molecular weight of 741.86 g/mol. Its IUPAC name is 4-[4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-[4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 163509386
• Molecular Formula: C51H31N7
• Molecular Weight: 741.86 g/mol
• Exact Mass: 741.26
• IUPAC Name: 4-[4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4ccc(-c5ccc6ccc(-c7ccc(-c8ccnc9c8ccc8cccnc89)cc7)cc6n5)cc4n3)n2)cc1
• InChI: InChI=1S/C51H31N7/c1-3-8-37(9-4-1)49-56-50(38-10-5-2-6-11-38)58-51(57-49)44-26-23-35-18-20-40(31-46(35)55-44)43-25-22-34-17-19-39(30-45(34)54-43)32-13-15-33(16-14-32)41-27-29-53-48-42(41)24-21-36-12-7-28-52-47(36)48/h1-31H
• InChIKey: DBJMXQLJXMFPFU-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.86
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 4-[4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline (CID 163509386) is 4-[4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 4-[4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 4-[4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4ccc(-c5ccc6ccc(-c7ccc(-c8ccnc9c8ccc8cccnc89)cc7)cc6n5)cc4n3)n2)cc1.

What is the InChIKey of 4-[4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline?

The InChIKey is DBJMXQLJXMFPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N7/c1-3-8-37(9-4-1)49-56-50(38-10-5-2-6-11-38)58-51(57-49)44-26-23-35-18-20-40(31-46(35)55-44)43-25-22-34-17-19-39(30-45(34)54-43)32-13-15-33(16-14-32)41-27-29-53-48-42(41)24-21-36-12-7-28-52-47(36)48/h1-31H.

What are the key properties of 4-[4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline?

4-[4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline has a molecular weight of 741.86 g/mol, XLogP of 12.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 163509386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).