dilithium;5-[4-(4,6-diphenylpyrimidin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate

C52H32Li2N4O2+2 — CID 140600539

About dilithium;5-[4-(4,6-diphenylpyrimidin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate

dilithium;5-[4-(4,6-diphenylpyrimidin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (PubChem CID 140600539) has the molecular formula C52H32Li2N4O2+2 and a molecular weight of 758.74 g/mol. Its IUPAC name is dilithium;5-[4-(4,6-diphenylpyrimidin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate.

Molecular Properties

• Compound Name: dilithium;5-[4-(4,6-diphenylpyrimidin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
• PubChem CID: 140600539
• Molecular Formula: C52H32Li2N4O2+2
• Molecular Weight: 758.74 g/mol
• Exact Mass: 758.28
• IUPAC Name: dilithium;5-[4-(4,6-diphenylpyrimidin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
• SMILES: [Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3c2ccc2c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cccc23)c2ccc[nH+]c12
• InChI: InChI=1S/C52H32N4O2.2Li/c57-45-26-24-37(39-20-10-28-53-50(39)45)47-35-16-7-8-17-36(35)48(38-25-27-46(58)51-40(38)21-11-29-54-51)49-34-18-9-19-41(33(34)22-23-42(47)49)52-55-43(31-12-3-1-4-13-31)30-44(56-52)32-14-5-2-6-15-32;;/h1-30,57-58H;;/q;2*+1
• InChIKey: LMDUMDPDQSRWER-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 100.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.74
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 dilithium;5-[4-(4,6-diphenylpyrimidin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?

The IUPAC name of dilithium;5-[4-(4,6-diphenylpyrimidin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (CID 140600539) is dilithium;5-[4-(4,6-diphenylpyrimidin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate.

What is the SMILES notation for dilithium;5-[4-(4,6-diphenylpyrimidin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?

The canonical SMILES for dilithium;5-[4-(4,6-diphenylpyrimidin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate is [Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3c2ccc2c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cccc23)c2ccc[nH+]c12.

What is the InChIKey of dilithium;5-[4-(4,6-diphenylpyrimidin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?

The InChIKey is LMDUMDPDQSRWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4O2.2Li/c57-45-26-24-37(39-20-10-28-53-50(39)45)47-35-16-7-8-17-36(35)48(38-25-27-46(58)51-40(38)21-11-29-54-51)49-34-18-9-19-41(33(34)22-23-42(47)49)52-55-43(31-12-3-1-4-13-31)30-44(56-52)32-14-5-2-6-15-32;;/h1-30,57-58H;;/q;2*+1.

What are the key properties of dilithium;5-[4-(4,6-diphenylpyrimidin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?

dilithium;5-[4-(4,6-diphenylpyrimidin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate has a molecular weight of 758.74 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;5-[4-(4,6-diphenylpyrimidin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).