lithium 7-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate

C31H19LiN3O+ — CID 140600454

IUPAClithium 7-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1c(-c2c3ccccc3cc3c2ccc2c(-c4cncnc4)cccc23)ccc2ccc[nH+]c12
InChIInChI=1S/C31H19N3O.Li/c35-31-27(11-10-19-6-4-14-34-30(19)31)29-23-7-2-1-5-20(23)15-28-24-9-3-8-22(21-16-32-18-33-17-21)25(24)12-13-26(28)29;/h1-18,35H;/q;+1
InChIKeyDZRGBZTVIYDRQH-UHFFFAOYSA-N
MW456.45 g/mol
LogP3.32
Rot. Bonds2

About lithium 7-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate

lithium 7-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate (PubChem CID 140600454) has the molecular formula C31H19LiN3O+ and a molecular weight of 456.45 g/mol. Its IUPAC name is lithium 7-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate.

Molecular Properties

Compound Namelithium 7-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate
PubChem CID140600454
Molecular FormulaC31H19LiN3O+
Molecular Weight456.45 g/mol
Exact Mass456.17
IUPAC Namelithium 7-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1c(-c2c3ccccc3cc3c2ccc2c(-c4cncnc4)cccc23)ccc2ccc[nH+]c12
InChIInChI=1S/C31H19N3O.Li/c35-31-27(11-10-19-6-4-14-34-30(19)31)29-23-7-2-1-5-20(23)15-28-24-9-3-8-22(21-16-32-18-33-17-21)25(24)12-13-26(28)29;/h1-18,35H;/q;+1
InChIKeyDZRGBZTVIYDRQH-UHFFFAOYSA-N
XLogP3.32
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze lithium 7-(4-pyrimidin-5-ylbenzo[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

7-[(2,5-Dimethylphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2896251
7-[[(4-Methyl-2-pyridinyl)amino](2-naphthyl)methyl]-8-quinolinol
CID 2906864
7-[Mesityl(2-pyridinylamino)methyl]-8-quinolinol
CID 5198770
7-[Phenyl(2-pyrimidinylamino)methyl]-8-quinolinol
CID 4187781
5-[(2,4-Diaminopyrimidin-5-yl)methyl]-2-methyl-7-prop-2-enylquinolin-8-ol
CID 12849778
2-Methyl-7-[phenyl-(pyrimidin-2-ylamino)methyl]quinolin-8-ol
CID 137636202
7-[(2,5-Dimethylphenyl)[(4-methylpyridin-2-YL)amino]methyl]quinolin-8-OL
CID 2907450
7-(2,3-dihydro-1H-indol-5-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
CID 163290727
7-[(4-Phenylphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 172452632
7-[(2,5-Dimethylphenyl)(pyridin-2-ylamino)methyl]-2-methylquinolin-8-ol
CID 2923574
7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[2-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
CID 122604519
potassium;7-[(R)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-olate
CID 122604528

Frequently Asked Questions

What is the IUPAC name of lithium 7-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate?
The IUPAC name of lithium 7-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate (CID 140600454) is lithium 7-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate.
What is the SMILES notation for lithium 7-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate?
The canonical SMILES for lithium 7-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate is [Li+].[O-]c1c(-c2c3ccccc3cc3c2ccc2c(-c4cncnc4)cccc23)ccc2ccc[nH+]c12.
What is the InChIKey of lithium 7-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate?
The InChIKey is DZRGBZTVIYDRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N3O.Li/c35-31-27(11-10-19-6-4-14-34-30(19)31)29-23-7-2-1-5-20(23)15-28-24-9-3-8-22(21-16-32-18-33-17-21)25(24)12-13-26(28)29;/h1-18,35H;/q;+1.
What are the key properties of lithium 7-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate?
lithium 7-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate has a molecular weight of 456.45 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 7-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate is sourced from PubChem (CID 140600454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).