lithium 5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate

C42H27LiN3O+ — CID 140600554

About lithium 5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate

lithium 5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate (PubChem CID 140600554) has the molecular formula C42H27LiN3O+ and a molecular weight of 596.64 g/mol. Its IUPAC name is lithium 5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate.

Molecular Properties

• Compound Name: lithium 5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate
• PubChem CID: 140600554
• Molecular Formula: C42H27LiN3O+
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.23
• IUPAC Name: lithium 5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate
• SMILES: [Li+].[O-]c1ccc(-c2c3ccccc3cc3ccc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cc23)c2ccc[nH+]c12
• InChI: InChI=1S/C42H27N3O.Li/c46-39-23-22-34(35-13-8-24-43-41(35)39)40-33-12-5-4-9-30(33)25-31-21-20-29(26-36(31)40)27-16-18-28(19-17-27)42-44-37-14-6-7-15-38(37)45(42)32-10-2-1-3-11-32;/h1-26,46H;/q;+1
• InChIKey: VBIFNLXEWSQZIS-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-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?

The IUPAC name of lithium 5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate (CID 140600554) is lithium 5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate.

What is the SMILES notation for lithium 5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?

The canonical SMILES for lithium 5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate is [Li+].[O-]c1ccc(-c2c3ccccc3cc3ccc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cc23)c2ccc[nH+]c12.

What is the InChIKey of lithium 5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?

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

What are the key properties of lithium 5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?

lithium 5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-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-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).