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

C31H19LiN3O+ — CID 140600458

IUPAClithium 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1ccc(-c2c3ccccc3cc3c2ccc2c(-c4cncnc4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/C31H19N3O.Li/c35-29-13-12-25(27-9-4-14-34-31(27)29)30-22-6-2-1-5-19(22)15-28-23-8-3-7-21(20-16-32-18-33-17-20)24(23)10-11-26(28)30;/h1-18,35H;/q;+1
InChIKeyIFBNXQUNAGCSFA-UHFFFAOYSA-N
MW456.45 g/mol
LogP3.32
Rot. Bonds2

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

lithium 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate (PubChem CID 140600458) has the molecular formula C31H19LiN3O+ and a molecular weight of 456.45 g/mol. Its IUPAC name is lithium 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate.

Molecular Properties

Compound Namelithium 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate
PubChem CID140600458
Molecular FormulaC31H19LiN3O+
Molecular Weight456.45 g/mol
Exact Mass456.17
IUPAC Namelithium 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1ccc(-c2c3ccccc3cc3c2ccc2c(-c4cncnc4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/C31H19N3O.Li/c35-29-13-12-25(27-9-4-14-34-31(27)29)30-22-6-2-1-5-19(22)15-28-23-8-3-7-21(20-16-32-18-33-17-20)24(23)10-11-26(28)30;/h1-18,35H;/q;+1
InChIKeyIFBNXQUNAGCSFA-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 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate with MolForge

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Launch Full Analysis

Related Compounds

5-[(2,4-Diaminopyrimidin-5-yl)methyl]-2-methyl-7-prop-2-enylquinolin-8-ol
CID 12849778
N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-amine
CID 163290825
7-(2,3-dihydro-1H-indol-5-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
CID 163290727
7-(2-amino-1H-benzimidazol-4-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
CID 163290759
7-[3-(aminomethyl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
CID 163290776
7-[3-(2-aminopropan-2-yl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
CID 163290963
1-ethyl-2-methyl-3-propylbenzene;6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol
CID 142488572
7-methoxy-4-[(1Z)-1-[4-methylidene-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indole
CID 167255552
10-acridin-9-ylanthracen-9-ol;1H-imidazole
CID 168327448
6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol
CID 142488573
8-methoxy-2-methyl-5-[4-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-4-yl)phenyl]quinoline
CID 56704817
4-(8-methoxy-5-quinolinyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 56892933

Frequently Asked Questions

What is the IUPAC name of lithium 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate?
The IUPAC name of lithium 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate (CID 140600458) is lithium 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate.
What is the SMILES notation for lithium 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate?
The canonical SMILES for lithium 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate is [Li+].[O-]c1ccc(-c2c3ccccc3cc3c2ccc2c(-c4cncnc4)cccc23)c2ccc[nH+]c12.
What is the InChIKey of lithium 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate?
The InChIKey is IFBNXQUNAGCSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N3O.Li/c35-29-13-12-25(27-9-4-14-34-31(27)29)30-22-6-2-1-5-19(22)15-28-23-8-3-7-21(20-16-32-18-33-17-20)24(23)10-11-26(28)30;/h1-18,35H;/q;+1.
What are the key properties of lithium 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate?
lithium 5-(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 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-1-ium-8-olate is sourced from PubChem (CID 140600458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).