lithium 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-1-ium-8-olate

C42H27LiN3O+ — CID 140600459

About lithium 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-1-ium-8-olate

lithium 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-1-ium-8-olate (PubChem CID 140600459) has the molecular formula C42H27LiN3O+ and a molecular weight of 596.64 g/mol. Its IUPAC name is lithium 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-1-ium-8-olate.

Molecular Properties

• Compound Name: lithium 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-1-ium-8-olate
• PubChem CID: 140600459
• Molecular Formula: C42H27LiN3O+
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.23
• IUPAC Name: lithium 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-1-ium-8-olate
• SMILES: [Li+].[O-]c1ccc(-c2cccc3cc4c(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)cccc4cc23)c2ccc[nH+]c12
• InChI: InChI=1S/C42H27N3O.Li/c46-40-23-22-34(35-15-8-24-43-41(35)40)33-14-7-10-30-25-36-29(26-37(30)33)9-6-13-32(36)27-18-20-28(21-19-27)42-44-38-16-4-5-17-39(38)45(42)31-11-2-1-3-12-31;/h1-26,46H;/q;+1
• InChIKey: ZIIASWSCJKNQPF-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 55.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-1-ium-8-olate?

The IUPAC name of lithium 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-1-ium-8-olate (CID 140600459) is lithium 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-1-ium-8-olate.

What is the SMILES notation for lithium 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-1-ium-8-olate?

The canonical SMILES for lithium 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-1-ium-8-olate is [Li+].[O-]c1ccc(-c2cccc3cc4c(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)cccc4cc23)c2ccc[nH+]c12.

What is the InChIKey of lithium 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-1-ium-8-olate?

The InChIKey is ZIIASWSCJKNQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3O.Li/c46-40-23-22-34(35-15-8-24-43-41(35)40)33-14-7-10-30-25-36-29(26-37(30)33)9-6-13-32(36)27-18-20-28(21-19-27)42-44-38-16-4-5-17-39(38)45(42)31-11-2-1-3-12-31;/h1-26,46H;/q;+1.

What are the key properties of lithium 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-1-ium-8-olate?

lithium 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-1-ium-8-olate has a molecular weight of 596.64 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).