2-(4-acridin-9-ylphenyl)-4,6-di(phenanthren-9-yl)benzo[h]quinoline

C60H36N2 — CID 89016645

About 2-(4-acridin-9-ylphenyl)-4,6-di(phenanthren-9-yl)benzo[h]quinoline

2-(4-acridin-9-ylphenyl)-4,6-di(phenanthren-9-yl)benzo[h]quinoline (PubChem CID 89016645) has the molecular formula C60H36N2 and a molecular weight of 784.96 g/mol. Its IUPAC name is 2-(4-acridin-9-ylphenyl)-4,6-di(phenanthren-9-yl)benzo[h]quinoline.

Molecular Properties

• Compound Name: 2-(4-acridin-9-ylphenyl)-4,6-di(phenanthren-9-yl)benzo[h]quinoline
• PubChem CID: 89016645
• Molecular Formula: C60H36N2
• Molecular Weight: 784.96 g/mol
• Exact Mass: 784.29
• IUPAC Name: 2-(4-acridin-9-ylphenyl)-4,6-di(phenanthren-9-yl)benzo[h]quinoline
• SMILES: c1ccc2c(c1)cc(-c1cc3c(-c4cc5ccccc5c5ccccc45)cc(-c4ccc(-c5c6ccccc6nc6ccccc56)cc4)nc3c3ccccc13)c1ccccc12
• InChI: InChI=1S/C60H36N2/c1-3-17-41-39(15-1)33-51(45-21-7-5-19-43(41)45)53-35-55-54(52-34-40-16-2-4-18-42(40)44-20-6-8-22-46(44)52)36-58(62-60(55)48-24-10-9-23-47(48)53)37-29-31-38(32-30-37)59-49-25-11-13-27-56(49)61-57-28-14-12-26-50(57)59/h1-36H
• InChIKey: HHANTOZYXLVART-UHFFFAOYSA-N
• XLogP: 16.37
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.96
LogP ≤ 5	16.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-acridin-9-ylphenyl)-4,6-di(phenanthren-9-yl)benzo[h]quinoline?

The IUPAC name of 2-(4-acridin-9-ylphenyl)-4,6-di(phenanthren-9-yl)benzo[h]quinoline (CID 89016645) is 2-(4-acridin-9-ylphenyl)-4,6-di(phenanthren-9-yl)benzo[h]quinoline.

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

The canonical SMILES for 2-(4-acridin-9-ylphenyl)-4,6-di(phenanthren-9-yl)benzo[h]quinoline is c1ccc2c(c1)cc(-c1cc3c(-c4cc5ccccc5c5ccccc45)cc(-c4ccc(-c5c6ccccc6nc6ccccc56)cc4)nc3c3ccccc13)c1ccccc12.

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

The InChIKey is HHANTOZYXLVART-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N2/c1-3-17-41-39(15-1)33-51(45-21-7-5-19-43(41)45)53-35-55-54(52-34-40-16-2-4-18-42(40)44-20-6-8-22-46(44)52)36-58(62-60(55)48-24-10-9-23-47(48)53)37-29-31-38(32-30-37)59-49-25-11-13-27-56(49)61-57-28-14-12-26-50(57)59/h1-36H.

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

2-(4-acridin-9-ylphenyl)-4,6-di(phenanthren-9-yl)benzo[h]quinoline has a molecular weight of 784.96 g/mol, XLogP of 16.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acridin-9-ylphenyl)-4,6-di(phenanthren-9-yl)benzo[h]quinoline is sourced from PubChem (CID 89016645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).