dilithium;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate

C51H31Li2N5O2+2 — CID 140600571

IUPACdilithium;5-[4-(4,6-diphenyl-1,3,5-triazin-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)nc(-c5ccccc5)n4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/C51H31N5O2.2Li/c57-42-26-24-36(38-20-10-28-52-47(38)42)44-34-16-7-8-17-35(34)45(37-25-27-43(58)48-39(37)21-11-29-53-48)46-33-18-9-19-40(32(33)22-23-41(44)46)51-55-49(30-12-3-1-4-13-30)54-50(56-51)31-14-5-2-6-15-31;;/h1-29,57-58H;;/q;2*+1
InChIKeyDBWZSCUVQIETBT-UHFFFAOYSA-N
MW759.72 g/mol
LogP3.76
Rot. Bonds5

About dilithium;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate

dilithium;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (PubChem CID 140600571) has the molecular formula C51H31Li2N5O2+2 and a molecular weight of 759.72 g/mol. Its IUPAC name is dilithium;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namedilithium;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
PubChem CID140600571
Molecular FormulaC51H31Li2N5O2+2
Molecular Weight759.72 g/mol
Exact Mass759.28
IUPAC Namedilithium;5-[4-(4,6-diphenyl-1,3,5-triazin-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)nc(-c5ccccc5)n4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/C51H31N5O2.2Li/c57-42-26-24-36(38-20-10-28-52-47(38)42)44-34-16-7-8-17-35(34)45(37-25-27-43(58)48-39(37)21-11-29-53-48)46-33-18-9-19-40(32(33)22-23-41(44)46)51-55-49(30-12-3-1-4-13-30)54-50(56-51)31-14-5-2-6-15-31;;/h1-29,57-58H;;/q;2*+1
InChIKeyDBWZSCUVQIETBT-UHFFFAOYSA-N
XLogP3.76
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500759.72
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze dilithium;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;bis(iridium);methane;quinolin-1-ium-8-olate
CID 157162260
6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
CID 21051668
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate
CID 57735208
Bis[(2-methylquinolin-8-yl)oxy]-(6-pyridin-3-ylnaphthalen-2-yl)oxyalumane
CID 58965825
Bis[(2-methylquinolin-8-yl)oxy]-(6-quinolin-3-ylnaphthalen-2-yl)oxyalumane
CID 58965826
Beryllium bis(5-phenylquinolin-1-ium-8-olate)
CID 59818562
Magnesium bis(5-phenylquinolin-1-ium-8-olate)
CID 59818574
5-[2'-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]quinolin-8-ol
CID 71036768
5-[3-[4-(1-Phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol
CID 89211571
7-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-8-ol
CID 89211592
5-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-8-ol
CID 89211593
5-[3-(2,6-Diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol
CID 89211596

Frequently Asked Questions

What is the IUPAC name of dilithium;5-[4-(4,6-diphenyl-1,3,5-triazin-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-diphenyl-1,3,5-triazin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (CID 140600571) is dilithium;5-[4-(4,6-diphenyl-1,3,5-triazin-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-diphenyl-1,3,5-triazin-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-diphenyl-1,3,5-triazin-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)nc(-c5ccccc5)n4)cccc23)c2ccc[nH+]c12.
What is the InChIKey of dilithium;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The InChIKey is DBWZSCUVQIETBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5O2.2Li/c57-42-26-24-36(38-20-10-28-52-47(38)42)44-34-16-7-8-17-35(34)45(37-25-27-43(58)48-39(37)21-11-29-53-48)46-33-18-9-19-40(32(33)22-23-41(44)46)51-55-49(30-12-3-1-4-13-30)54-50(56-51)31-14-5-2-6-15-31;;/h1-29,57-58H;;/q;2*+1.
What are the key properties of dilithium;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
dilithium;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate has a molecular weight of 759.72 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).