dilithium;2-[10-(8-oxidoquinolin-1-ium-2-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate

C51H32Li2N4O2+2 — CID 140600531

About dilithium;2-[10-(8-oxidoquinolin-1-ium-2-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate

dilithium;2-[10-(8-oxidoquinolin-1-ium-2-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate (PubChem CID 140600531) has the molecular formula C51H32Li2N4O2+2 and a molecular weight of 746.73 g/mol. Its IUPAC name is dilithium;2-[10-(8-oxidoquinolin-1-ium-2-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate.

Molecular Properties

• Compound Name: dilithium;2-[10-(8-oxidoquinolin-1-ium-2-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate
• PubChem CID: 140600531
• Molecular Formula: C51H32Li2N4O2+2
• Molecular Weight: 746.73 g/mol
• Exact Mass: 746.28
• IUPAC Name: dilithium;2-[10-(8-oxidoquinolin-1-ium-2-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate
• SMILES: [Li+].[Li+].[O-]c1cccc2ccc(-c3c4ccccc4c(-c4ccc5cccc([O-])c5[nH+]4)c4cc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)ccc34)[nH+]c12
• InChI: InChI=1S/C51H32N4O2.2Li/c56-45-18-8-10-32-25-28-42(52-49(32)45)47-37-14-4-5-15-38(37)48(43-29-26-33-11-9-19-46(57)50(33)53-43)40-30-35(24-27-39(40)47)31-20-22-34(23-21-31)51-54-41-16-6-7-17-44(41)55(51)36-12-2-1-3-13-36;;/h1-30,56-57H;;/q;2*+1
• InChIKey: WCOSWJPMAHISIA-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 92.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.73
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dilithium;2-[10-(8-oxidoquinolin-1-ium-2-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?

The IUPAC name of dilithium;2-[10-(8-oxidoquinolin-1-ium-2-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate (CID 140600531) is dilithium;2-[10-(8-oxidoquinolin-1-ium-2-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate.

What is the SMILES notation for dilithium;2-[10-(8-oxidoquinolin-1-ium-2-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?

The canonical SMILES for dilithium;2-[10-(8-oxidoquinolin-1-ium-2-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate is [Li+].[Li+].[O-]c1cccc2ccc(-c3c4ccccc4c(-c4ccc5cccc([O-])c5[nH+]4)c4cc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)ccc34)[nH+]c12.

What is the InChIKey of dilithium;2-[10-(8-oxidoquinolin-1-ium-2-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?

The InChIKey is WCOSWJPMAHISIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4O2.2Li/c56-45-18-8-10-32-25-28-42(52-49(32)45)47-37-14-4-5-15-38(37)48(43-29-26-33-11-9-19-46(57)50(33)53-43)40-30-35(24-27-39(40)47)31-20-22-34(23-21-31)51-54-41-16-6-7-17-44(41)55(51)36-12-2-1-3-13-36;;/h1-30,56-57H;;/q;2*+1.

What are the key properties of dilithium;2-[10-(8-oxidoquinolin-1-ium-2-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?

dilithium;2-[10-(8-oxidoquinolin-1-ium-2-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate has a molecular weight of 746.73 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;2-[10-(8-oxidoquinolin-1-ium-2-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).