6-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)phenyl]-2,4-di(phenanthren-9-yl)benzo[h]quinoline

C64H42N2 — CID 121441156

About 6-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)phenyl]-2,4-di(phenanthren-9-yl)benzo[h]quinoline

6-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)phenyl]-2,4-di(phenanthren-9-yl)benzo[h]quinoline (PubChem CID 121441156) has the molecular formula C64H42N2 and a molecular weight of 839.05 g/mol. Its IUPAC name is 6-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)phenyl]-2,4-di(phenanthren-9-yl)benzo[h]quinoline.

Molecular Properties

• Compound Name: 6-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)phenyl]-2,4-di(phenanthren-9-yl)benzo[h]quinoline
• PubChem CID: 121441156
• Molecular Formula: C64H42N2
• Molecular Weight: 839.05 g/mol
• Exact Mass: 838.33
• IUPAC Name: 6-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)phenyl]-2,4-di(phenanthren-9-yl)benzo[h]quinoline
• SMILES: C1=CCC(c2cc(-c3ccccc3)nc(-c3ccc(-c4cc5c(-c6cc7ccccc7c7ccccc67)cc(-c6cc7ccccc7c7ccccc67)nc5c5ccccc45)cc3)c2)C=C1
• InChI: InChI=1S/C64H42N2/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)56-39-60-58(57-35-45-21-7-9-23-48(45)50-25-11-13-27-52(50)57)40-63(66-64(60)55-30-16-15-29-54(55)56)59-36-46-22-8-10-24-49(46)51-26-12-14-28-53(51)59/h1-17,19-41H,18H2
• InChIKey: DNPSHBFIKVSXAG-UHFFFAOYSA-N
• XLogP: 17.33
• 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	839.05
LogP ≤ 5	17.33
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 6-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)phenyl]-2,4-di(phenanthren-9-yl)benzo[h]quinoline?

The IUPAC name of 6-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)phenyl]-2,4-di(phenanthren-9-yl)benzo[h]quinoline (CID 121441156) is 6-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)phenyl]-2,4-di(phenanthren-9-yl)benzo[h]quinoline.

What is the SMILES notation for 6-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)phenyl]-2,4-di(phenanthren-9-yl)benzo[h]quinoline?

The canonical SMILES for 6-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)phenyl]-2,4-di(phenanthren-9-yl)benzo[h]quinoline is C1=CCC(c2cc(-c3ccccc3)nc(-c3ccc(-c4cc5c(-c6cc7ccccc7c7ccccc67)cc(-c6cc7ccccc7c7ccccc67)nc5c5ccccc45)cc3)c2)C=C1.

What is the InChIKey of 6-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)phenyl]-2,4-di(phenanthren-9-yl)benzo[h]quinoline?

The InChIKey is DNPSHBFIKVSXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2/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)56-39-60-58(57-35-45-21-7-9-23-48(45)50-25-11-13-27-52(50)57)40-63(66-64(60)55-30-16-15-29-54(55)56)59-36-46-22-8-10-24-49(46)51-26-12-14-28-53(51)59/h1-17,19-41H,18H2.

What are the key properties of 6-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)phenyl]-2,4-di(phenanthren-9-yl)benzo[h]quinoline?

6-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)phenyl]-2,4-di(phenanthren-9-yl)benzo[h]quinoline has a molecular weight of 839.05 g/mol, XLogP of 17.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)phenyl]-2,4-di(phenanthren-9-yl)benzo[h]quinoline is sourced from PubChem (CID 121441156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).