lithium 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-1-ium-8-olate

C39H25LiN3O+ — CID 140600478

IUPAClithium 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1ccc(-c2c3ccccc3cc3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)c2ccc[nH+]c12
InChIInChI=1S/C39H25N3O.Li/c43-36-20-19-32(33-16-9-21-40-38(33)36)37-30-15-8-7-14-27(30)22-29-23-28(17-18-31(29)37)35-24-34(25-10-3-1-4-11-25)41-39(42-35)26-12-5-2-6-13-26;/h1-24,43H;/q;+1
InChIKeyVIAKUDSQAKPDOQ-UHFFFAOYSA-N
MW558.59 g/mol
LogP5.50
Rot. Bonds4

About lithium 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-1-ium-8-olate

lithium 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-1-ium-8-olate (PubChem CID 140600478) has the molecular formula C39H25LiN3O+ and a molecular weight of 558.59 g/mol. Its IUPAC name is lithium 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namelithium 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-1-ium-8-olate
PubChem CID140600478
Molecular FormulaC39H25LiN3O+
Molecular Weight558.59 g/mol
Exact Mass558.22
IUPAC Namelithium 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1ccc(-c2c3ccccc3cc3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)c2ccc[nH+]c12
InChIInChI=1S/C39H25N3O.Li/c43-36-20-19-32(33-16-9-21-40-38(33)36)37-30-15-8-7-14-27(30)22-29-23-28(17-18-31(29)37)35-24-34(25-10-3-1-4-11-25)41-39(42-35)26-12-5-2-6-13-26;/h1-24,43H;/q;+1
InChIKeyVIAKUDSQAKPDOQ-UHFFFAOYSA-N
XLogP5.50
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze lithium 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-1-ium-8-olate with MolForge

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Launch Full Analysis

Related Compounds

7-(2,3-dihydro-1H-indol-5-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
CID 163290727
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
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
5-(7-Allyl-8-hydroxy-5-quinolylmethyl)-2,4-diaminopyrimidine
CID 12849776
Beryllium 5-naphthalen-1-ylquinolin-1-ium-8-olate
CID 20606751
N-(1H-indol-5-yl)-9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 57118800
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate
CID 57735208
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1-phenylbenzimidazol-3-ium-2-yl)phenol;hydroxide
CID 57903534
6-[3-(6-ethylpyrimidin-4-yl)-5-(4-methoxyphenyl)-3H-inden-1-yl]-1H-indole
CID 58159652
Beryllium bis(5-phenylquinolin-1-ium-8-olate)
CID 59818562

Frequently Asked Questions

What is the IUPAC name of lithium 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The IUPAC name of lithium 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-1-ium-8-olate (CID 140600478) is lithium 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for lithium 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The canonical SMILES for lithium 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-1-ium-8-olate is [Li+].[O-]c1ccc(-c2c3ccccc3cc3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)c2ccc[nH+]c12.
What is the InChIKey of lithium 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The InChIKey is VIAKUDSQAKPDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3O.Li/c43-36-20-19-32(33-16-9-21-40-38(33)36)37-30-15-8-7-14-27(30)22-29-23-28(17-18-31(29)37)35-24-34(25-10-3-1-4-11-25)41-39(42-35)26-12-5-2-6-13-26;/h1-24,43H;/q;+1.
What are the key properties of lithium 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
lithium 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-1-ium-8-olate has a molecular weight of 558.59 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).