8-[3-(2,6-diphenyl-4-pyridinyl)-5-pyridin-4-ylphenyl]-6-phenylbenzo[k]phenanthridine

C51H33N3 — CID 118332243

About 8-[3-(2,6-diphenyl-4-pyridinyl)-5-pyridin-4-ylphenyl]-6-phenylbenzo[k]phenanthridine

8-[3-(2,6-diphenyl-4-pyridinyl)-5-pyridin-4-ylphenyl]-6-phenylbenzo[k]phenanthridine (PubChem CID 118332243) has the molecular formula C51H33N3 and a molecular weight of 687.85 g/mol. Its IUPAC name is 8-[3-(2,6-diphenyl-4-pyridinyl)-5-pyridin-4-ylphenyl]-6-phenylbenzo[k]phenanthridine.

Molecular Properties

• Compound Name: 8-[3-(2,6-diphenyl-4-pyridinyl)-5-pyridin-4-ylphenyl]-6-phenylbenzo[k]phenanthridine
• PubChem CID: 118332243
• Molecular Formula: C51H33N3
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.27
• IUPAC Name: 8-[3-(2,6-diphenyl-4-pyridinyl)-5-pyridin-4-ylphenyl]-6-phenylbenzo[k]phenanthridine
• SMILES: c1ccc(-c2cc(-c3cc(-c4ccncc4)cc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5ccccc45)c3)cc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C51H33N3/c1-4-14-35(15-5-1)48-31-40(32-49(53-48)36-16-6-2-7-17-36)39-28-38(34-24-26-52-27-25-34)29-41(30-39)45-33-46-50(43-21-11-10-20-42(43)45)44-22-12-13-23-47(44)54-51(46)37-18-8-3-9-19-37/h1-33H
• InChIKey: CDYOUFIWTJZRTP-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2,6-diphenyl-4-pyridinyl)-5-pyridin-4-ylphenyl]-6-phenylbenzo[k]phenanthridine?

The IUPAC name of 8-[3-(2,6-diphenyl-4-pyridinyl)-5-pyridin-4-ylphenyl]-6-phenylbenzo[k]phenanthridine (CID 118332243) is 8-[3-(2,6-diphenyl-4-pyridinyl)-5-pyridin-4-ylphenyl]-6-phenylbenzo[k]phenanthridine.

What is the SMILES notation for 8-[3-(2,6-diphenyl-4-pyridinyl)-5-pyridin-4-ylphenyl]-6-phenylbenzo[k]phenanthridine?

The canonical SMILES for 8-[3-(2,6-diphenyl-4-pyridinyl)-5-pyridin-4-ylphenyl]-6-phenylbenzo[k]phenanthridine is c1ccc(-c2cc(-c3cc(-c4ccncc4)cc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5ccccc45)c3)cc(-c3ccccc3)n2)cc1.

What is the InChIKey of 8-[3-(2,6-diphenyl-4-pyridinyl)-5-pyridin-4-ylphenyl]-6-phenylbenzo[k]phenanthridine?

The InChIKey is CDYOUFIWTJZRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3/c1-4-14-35(15-5-1)48-31-40(32-49(53-48)36-16-6-2-7-17-36)39-28-38(34-24-26-52-27-25-34)29-41(30-39)45-33-46-50(43-21-11-10-20-42(43)45)44-22-12-13-23-47(44)54-51(46)37-18-8-3-9-19-37/h1-33H.

What are the key properties of 8-[3-(2,6-diphenyl-4-pyridinyl)-5-pyridin-4-ylphenyl]-6-phenylbenzo[k]phenanthridine?

8-[3-(2,6-diphenyl-4-pyridinyl)-5-pyridin-4-ylphenyl]-6-phenylbenzo[k]phenanthridine has a molecular weight of 687.85 g/mol, XLogP of 13.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(2,6-diphenyl-4-pyridinyl)-5-pyridin-4-ylphenyl]-6-phenylbenzo[k]phenanthridine is sourced from PubChem (CID 118332243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).