9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2,5-diphenylbenzo[c][2,7]phenanthroline

C51H31N5 — CID 164810863

About 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2,5-diphenylbenzo[c][2,7]phenanthroline

9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2,5-diphenylbenzo[c][2,7]phenanthroline (PubChem CID 164810863) has the molecular formula C51H31N5 and a molecular weight of 713.84 g/mol. Its IUPAC name is 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2,5-diphenylbenzo[c][2,7]phenanthroline.

Molecular Properties

• Compound Name: 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2,5-diphenylbenzo[c][2,7]phenanthroline
• PubChem CID: 164810863
• Molecular Formula: C51H31N5
• Molecular Weight: 713.84 g/mol
• Exact Mass: 713.26
• IUPAC Name: 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2,5-diphenylbenzo[c][2,7]phenanthroline
• SMILES: c1ccc(-c2ccc3c(ccc4c5cc(-c6nc(-c7ccc8ccccc8c7)nc(-c7ccc8ccccc8c7)n6)ccc5nc(-c5ccccc5)c34)n2)cc1
• InChI: InChI=1S/C51H31N5/c1-3-13-34(14-4-1)44-27-25-42-45(52-44)28-24-41-43-31-40(23-26-46(43)53-48(47(41)42)35-15-5-2-6-16-35)51-55-49(38-21-19-32-11-7-9-17-36(32)29-38)54-50(56-51)39-22-20-33-12-8-10-18-37(33)30-39/h1-31H
• InChIKey: ZQJNBVHYWVISOT-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.84
LogP ≤ 5	12.76
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 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2,5-diphenylbenzo[c][2,7]phenanthroline?

The IUPAC name of 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2,5-diphenylbenzo[c][2,7]phenanthroline (CID 164810863) is 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2,5-diphenylbenzo[c][2,7]phenanthroline.

What is the SMILES notation for 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2,5-diphenylbenzo[c][2,7]phenanthroline?

The canonical SMILES for 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2,5-diphenylbenzo[c][2,7]phenanthroline is c1ccc(-c2ccc3c(ccc4c5cc(-c6nc(-c7ccc8ccccc8c7)nc(-c7ccc8ccccc8c7)n6)ccc5nc(-c5ccccc5)c34)n2)cc1.

What is the InChIKey of 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2,5-diphenylbenzo[c][2,7]phenanthroline?

The InChIKey is ZQJNBVHYWVISOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5/c1-3-13-34(14-4-1)44-27-25-42-45(52-44)28-24-41-43-31-40(23-26-46(43)53-48(47(41)42)35-15-5-2-6-16-35)51-55-49(38-21-19-32-11-7-9-17-36(32)29-38)54-50(56-51)39-22-20-33-12-8-10-18-37(33)30-39/h1-31H.

What are the key properties of 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2,5-diphenylbenzo[c][2,7]phenanthroline?

9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2,5-diphenylbenzo[c][2,7]phenanthroline has a molecular weight of 713.84 g/mol, XLogP of 12.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2,5-diphenylbenzo[c][2,7]phenanthroline is sourced from PubChem (CID 164810863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).