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

C53H31N7 — CID 137484448

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

4-[6-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline (PubChem CID 137484448) has the molecular formula C53H31N7 and a molecular weight of 765.88 g/mol. Its IUPAC name is 4-[6-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-[6-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
• PubChem CID: 137484448
• Molecular Formula: C53H31N7
• Molecular Weight: 765.88 g/mol
• Exact Mass: 765.26
• IUPAC Name: 4-[6-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
• SMILES: c1ccc(-c2nc(-c3ccc4cc(-c5ccnc6c5ccc5cccnc56)ccc4c3)nc(-c3ccc4cc(-c5ccnc6c5ccc5cccnc56)ccc4c3)n2)cc1
• InChI: InChI=1S/C53H31N7/c1-2-6-34(7-3-1)51-58-52(41-16-12-35-28-39(14-10-37(35)30-41)43-22-26-56-49-45(43)20-18-32-8-4-24-54-47(32)49)60-53(59-51)42-17-13-36-29-40(15-11-38(36)31-42)44-23-27-57-50-46(44)21-19-33-9-5-25-55-48(33)50/h1-31H
• InChIKey: HMECMOBPVINEQC-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.88
LogP ≤ 5	12.71
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-[6-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline?

The IUPAC name of 4-[6-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline (CID 137484448) is 4-[6-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline.

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

The canonical SMILES for 4-[6-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline is c1ccc(-c2nc(-c3ccc4cc(-c5ccnc6c5ccc5cccnc56)ccc4c3)nc(-c3ccc4cc(-c5ccnc6c5ccc5cccnc56)ccc4c3)n2)cc1.

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

The InChIKey is HMECMOBPVINEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N7/c1-2-6-34(7-3-1)51-58-52(41-16-12-35-28-39(14-10-37(35)30-41)43-22-26-56-49-45(43)20-18-32-8-4-24-54-47(32)49)60-53(59-51)42-17-13-36-29-40(15-11-38(36)31-42)44-23-27-57-50-46(44)21-19-33-9-5-25-55-48(33)50/h1-31H.

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

4-[6-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline has a molecular weight of 765.88 g/mol, XLogP of 12.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 137484448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).