dilithium;5-[10-(8-oxidoquinolin-1-ium-5-yl)-3-pyrimidin-5-ylanthracen-9-yl]quinolin-1-ium-8-olate

C36H22Li2N4O2+2 — CID 140600468

IUPACdilithium;5-[10-(8-oxidoquinolin-1-ium-5-yl)-3-pyrimidin-5-ylanthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3cc(-c4cncnc4)ccc23)c2ccc[nH+]c12
InChIInChI=1S/C36H22N4O2.2Li/c41-31-13-11-25(28-7-3-15-39-35(28)31)33-23-5-1-2-6-24(23)34(26-12-14-32(42)36-29(26)8-4-16-40-36)30-17-21(9-10-27(30)33)22-18-37-20-38-19-22;;/h1-20,41-42H;;/q;2*+1
InChIKeyFLNQGXSADUGJCK-UHFFFAOYSA-N
MW556.48 g/mol
LogP-0.13
Rot. Bonds3

About dilithium;5-[10-(8-oxidoquinolin-1-ium-5-yl)-3-pyrimidin-5-ylanthracen-9-yl]quinolin-1-ium-8-olate

dilithium;5-[10-(8-oxidoquinolin-1-ium-5-yl)-3-pyrimidin-5-ylanthracen-9-yl]quinolin-1-ium-8-olate (PubChem CID 140600468) has the molecular formula C36H22Li2N4O2+2 and a molecular weight of 556.48 g/mol. Its IUPAC name is dilithium;5-[10-(8-oxidoquinolin-1-ium-5-yl)-3-pyrimidin-5-ylanthracen-9-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namedilithium;5-[10-(8-oxidoquinolin-1-ium-5-yl)-3-pyrimidin-5-ylanthracen-9-yl]quinolin-1-ium-8-olate
PubChem CID140600468
Molecular FormulaC36H22Li2N4O2+2
Molecular Weight556.48 g/mol
Exact Mass556.21
IUPAC Namedilithium;5-[10-(8-oxidoquinolin-1-ium-5-yl)-3-pyrimidin-5-ylanthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3cc(-c4cncnc4)ccc23)c2ccc[nH+]c12
InChIInChI=1S/C36H22N4O2.2Li/c41-31-13-11-25(28-7-3-15-39-35(28)31)33-23-5-1-2-6-24(23)34(26-12-14-32(42)36-29(26)8-4-16-40-36)30-17-21(9-10-27(30)33)22-18-37-20-38-19-22;;/h1-20,41-42H;;/q;2*+1
InChIKeyFLNQGXSADUGJCK-UHFFFAOYSA-N
XLogP-0.13
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.48
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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
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
18-Ethyl-9-fluoro-8,15-dimethoxy-22-[5-(trifluoromethyl)pyrimidin-2-yl]-6,17,22-triazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),2,4,7,9,11(16),12,14,18-nonaene
CID 142488627
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-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'-Pyrimidin-4-yl-9,9'-spirobi[fluorene]-2-yl)quinolin-8-ol
CID 71036769
5-[3-(2,6-Diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol
CID 89211596
5-(3-Pyrimidin-5-ylanthracen-9-yl)quinolin-8-ol
CID 89211597
5-(2-Pyrimidin-5-ylanthracen-9-yl)quinolin-8-ol
CID 89211629

Frequently Asked Questions

What is the IUPAC name of dilithium;5-[10-(8-oxidoquinolin-1-ium-5-yl)-3-pyrimidin-5-ylanthracen-9-yl]quinolin-1-ium-8-olate?
The IUPAC name of dilithium;5-[10-(8-oxidoquinolin-1-ium-5-yl)-3-pyrimidin-5-ylanthracen-9-yl]quinolin-1-ium-8-olate (CID 140600468) is dilithium;5-[10-(8-oxidoquinolin-1-ium-5-yl)-3-pyrimidin-5-ylanthracen-9-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for dilithium;5-[10-(8-oxidoquinolin-1-ium-5-yl)-3-pyrimidin-5-ylanthracen-9-yl]quinolin-1-ium-8-olate?
The canonical SMILES for dilithium;5-[10-(8-oxidoquinolin-1-ium-5-yl)-3-pyrimidin-5-ylanthracen-9-yl]quinolin-1-ium-8-olate is [Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3cc(-c4cncnc4)ccc23)c2ccc[nH+]c12.
What is the InChIKey of dilithium;5-[10-(8-oxidoquinolin-1-ium-5-yl)-3-pyrimidin-5-ylanthracen-9-yl]quinolin-1-ium-8-olate?
The InChIKey is FLNQGXSADUGJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4O2.2Li/c41-31-13-11-25(28-7-3-15-39-35(28)31)33-23-5-1-2-6-24(23)34(26-12-14-32(42)36-29(26)8-4-16-40-36)30-17-21(9-10-27(30)33)22-18-37-20-38-19-22;;/h1-20,41-42H;;/q;2*+1.
What are the key properties of dilithium;5-[10-(8-oxidoquinolin-1-ium-5-yl)-3-pyrimidin-5-ylanthracen-9-yl]quinolin-1-ium-8-olate?
dilithium;5-[10-(8-oxidoquinolin-1-ium-5-yl)-3-pyrimidin-5-ylanthracen-9-yl]quinolin-1-ium-8-olate has a molecular weight of 556.48 g/mol, XLogP of -0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;5-[10-(8-oxidoquinolin-1-ium-5-yl)-3-pyrimidin-5-ylanthracen-9-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).