4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline

C64H40N2 — CID 89016586

About 4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline

4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline (PubChem CID 89016586) has the molecular formula C64H40N2 and a molecular weight of 837.04 g/mol. Its IUPAC name is 4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline.

Molecular Properties

• Compound Name: 4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline
• PubChem CID: 89016586
• Molecular Formula: C64H40N2
• Molecular Weight: 837.04 g/mol
• Exact Mass: 836.32
• IUPAC Name: 4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cc(-c5cc6ccccc6c6ccccc56)nc5c4cc(-c4cc6ccccc6c6ccccc46)c4ccccc45)cc3)c2)cc1
• InChI: InChI=1S/C64H40N2/c1-3-17-41(18-4-1)47-37-61(43-19-5-2-6-20-43)65-62(38-47)44-33-31-42(32-34-44)56-40-63(59-36-46-22-8-10-24-49(46)51-26-12-14-28-53(51)59)66-64-55-30-16-15-29-54(55)58(39-60(56)64)57-35-45-21-7-9-23-48(45)50-25-11-13-27-52(50)57/h1-40H
• InChIKey: NMRVLSADZANWRW-UHFFFAOYSA-N
• XLogP: 17.40
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.04
LogP ≤ 5	17.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-(4,6-diphenyl-2-pyridinyl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline?

The IUPAC name of 4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline (CID 89016586) is 4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline.

What is the SMILES notation for 4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline?

The canonical SMILES for 4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cc(-c5cc6ccccc6c6ccccc56)nc5c4cc(-c4cc6ccccc6c6ccccc46)c4ccccc45)cc3)c2)cc1.

What is the InChIKey of 4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline?

The InChIKey is NMRVLSADZANWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N2/c1-3-17-41(18-4-1)47-37-61(43-19-5-2-6-20-43)65-62(38-47)44-33-31-42(32-34-44)56-40-63(59-36-46-22-8-10-24-49(46)51-26-12-14-28-53(51)59)66-64-55-30-16-15-29-54(55)58(39-60(56)64)57-35-45-21-7-9-23-48(45)50-25-11-13-27-52(50)57/h1-40H.

What are the key properties of 4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline?

4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline has a molecular weight of 837.04 g/mol, XLogP of 17.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline is sourced from PubChem (CID 89016586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).