dilithium;5-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate

C48H30Li2N4O2+2 — CID 140600581

IUPACdilithium;5-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)c2ccc[nH+]c12
InChIInChI=1S/C48H30N4O2.2Li/c53-42-23-21-34(37-17-9-25-49-46(37)42)44-32-15-7-8-16-33(32)45(35-22-24-43(54)47-38(35)18-10-26-50-47)39-27-31(19-20-36(39)44)41-28-40(29-11-3-1-4-12-29)51-48(52-41)30-13-5-2-6-14-30;;/h1-28,53-54H;;/q;2*+1
InChIKeyKLLYZFUVJBMTTE-UHFFFAOYSA-N
MW708.68 g/mol
LogP3.21
Rot. Bonds5

About dilithium;5-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate

dilithium;5-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate (PubChem CID 140600581) has the molecular formula C48H30Li2N4O2+2 and a molecular weight of 708.68 g/mol. Its IUPAC name is dilithium;5-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namedilithium;5-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate
PubChem CID140600581
Molecular FormulaC48H30Li2N4O2+2
Molecular Weight708.68 g/mol
Exact Mass708.27
IUPAC Namedilithium;5-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)c2ccc[nH+]c12
InChIInChI=1S/C48H30N4O2.2Li/c53-42-23-21-34(37-17-9-25-49-46(37)42)44-32-15-7-8-16-33(32)45(35-22-24-43(54)47-38(35)18-10-26-50-47)39-27-31(19-20-36(39)44)41-28-40(29-11-3-1-4-12-29)51-48(52-41)30-13-5-2-6-14-30;;/h1-28,53-54H;;/q;2*+1
InChIKeyKLLYZFUVJBMTTE-UHFFFAOYSA-N
XLogP3.21
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.68
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dilithium;5-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate with MolForge

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Related Compounds

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
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
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate
CID 57735208
Beryllium bis(5-phenylquinolin-1-ium-8-olate)
CID 59818562
Magnesium bis(5-phenylquinolin-1-ium-8-olate)
CID 59818574
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
5-(3-Pyrimidin-5-ylanthracen-9-yl)quinolin-8-ol
CID 89211597
5-(2-Pyrimidin-5-ylanthracen-9-yl)quinolin-8-ol
CID 89211629
5-(4-Pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-8-ol
CID 89211667
5-(6-Pyrimidin-5-ylpyren-1-yl)quinolin-8-ol
CID 89211684

Frequently Asked Questions

What is the IUPAC name of dilithium;5-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The IUPAC name of dilithium;5-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate (CID 140600581) is dilithium;5-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for dilithium;5-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The canonical SMILES for dilithium;5-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate is [Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)c2ccc[nH+]c12.
What is the InChIKey of dilithium;5-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The InChIKey is KLLYZFUVJBMTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4O2.2Li/c53-42-23-21-34(37-17-9-25-49-46(37)42)44-32-15-7-8-16-33(32)45(35-22-24-43(54)47-38(35)18-10-26-50-47)39-27-31(19-20-36(39)44)41-28-40(29-11-3-1-4-12-29)51-48(52-41)30-13-5-2-6-14-30;;/h1-28,53-54H;;/q;2*+1.
What are the key properties of dilithium;5-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
dilithium;5-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate has a molecular weight of 708.68 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;5-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).