6-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]benzo[f]quinoline

C63H41N — CID 58323749

About 6-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]benzo[f]quinoline

6-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]benzo[f]quinoline (PubChem CID 58323749) has the molecular formula C63H41N and a molecular weight of 812.03 g/mol. Its IUPAC name is 6-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]benzo[f]quinoline.

Molecular Properties

• Compound Name: 6-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]benzo[f]quinoline
• PubChem CID: 58323749
• Molecular Formula: C63H41N
• Molecular Weight: 812.03 g/mol
• Exact Mass: 811.32
• IUPAC Name: 6-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]benzo[f]quinoline
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3c4ccccc4c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cc(-c5cc6ncccc6c6ccccc56)ccc34)c2)cc1
• InChI: InChI=1S/C63H41N/c1-5-18-42(19-6-1)47-34-48(43-20-7-2-8-21-43)37-51(36-47)62-56-28-15-16-29-57(56)63(52-38-49(44-22-9-3-10-23-44)35-50(39-52)45-24-11-4-12-25-45)60-40-46(31-32-58(60)62)59-41-61-55(30-17-33-64-61)53-26-13-14-27-54(53)59/h1-41H
• InChIKey: JKSCFJRMNKTCMR-UHFFFAOYSA-N
• XLogP: 17.36
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.03
LogP ≤ 5	17.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 6-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]benzo[f]quinoline?

The IUPAC name of 6-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]benzo[f]quinoline (CID 58323749) is 6-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]benzo[f]quinoline.

What is the SMILES notation for 6-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]benzo[f]quinoline?

The canonical SMILES for 6-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]benzo[f]quinoline is c1ccc(-c2cc(-c3ccccc3)cc(-c3c4ccccc4c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cc(-c5cc6ncccc6c6ccccc56)ccc34)c2)cc1.

What is the InChIKey of 6-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]benzo[f]quinoline?

The InChIKey is JKSCFJRMNKTCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N/c1-5-18-42(19-6-1)47-34-48(43-20-7-2-8-21-43)37-51(36-47)62-56-28-15-16-29-57(56)63(52-38-49(44-22-9-3-10-23-44)35-50(39-52)45-24-11-4-12-25-45)60-40-46(31-32-58(60)62)59-41-61-55(30-17-33-64-61)53-26-13-14-27-54(53)59/h1-41H.

What are the key properties of 6-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]benzo[f]quinoline?

6-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]benzo[f]quinoline has a molecular weight of 812.03 g/mol, XLogP of 17.36, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]benzo[f]quinoline is sourced from PubChem (CID 58323749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).