tetralithium;5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzoxazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate

C126H76Li4N8O5S3+4 — CID 158833159

IUPACtetralithium;5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzoxazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[Li+].[Li+].[O-]c1c(-c2c3ccccc3cc3cc(-c4nc5ccccc5o4)ccc23)ccc2ccc[nH+]c12.[O-]c1c(-c2c3ccccc3cc3cc(-c4nc5ccccc5s4)ccc23)ccc2ccc[nH+]c12.[O-]c1ccc(-c2c3ccccc3cc3cc(-c4ccc(-c5nc6ccccc6s5)cc4)ccc23)c2ccc[nH+]c12.[O-]c1ccc(-c2c3ccccc3cc3cc(-c4nc5ccccc5s4)ccc23)c2ccc[nH+]c12
InChIInChI=1S/C36H22N2OS.C30H18N2O2.2C30H18N2OS.4Li/c39-32-18-17-29(30-8-5-19-37-35(30)32)34-27-7-2-1-6-25(27)21-26-20-24(15-16-28(26)34)22-11-13-23(14-12-22)36-38-31-9-3-4-10-33(31)40-36;2*33-29-24(14-11-18-7-5-15-31-28(18)29)27-22-8-2-1-6-19(22)16-21-17-20(12-13-23(21)27)30-32-25-9-3-4-10-26(25)34-30;33-26-14-13-23(24-8-5-15-31-29(24)26)28-21-7-2-1-6-18(21)16-20-17-19(11-12-22(20)28)30-32-25-9-3-4-10-27(25)34-30;;;;/h1-21,39H;3*1-17,33H;;;;/q;;;;4*+1
InChIKeyIXHLTTLPIHYVCD-UHFFFAOYSA-N
MW1906.01 g/mol
LogP17.12
Rot. Bonds9

About tetralithium;5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzoxazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate

tetralithium;5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzoxazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate (PubChem CID 158833159) has the molecular formula C126H76Li4N8O5S3+4 and a molecular weight of 1906.01 g/mol. Its IUPAC name is tetralithium;5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzoxazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Nametetralithium;5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzoxazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
PubChem CID158833159
Molecular FormulaC126H76Li4N8O5S3+4
Molecular Weight1906.01 g/mol
Exact Mass1904.57
IUPAC Nametetralithium;5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzoxazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[Li+].[Li+].[O-]c1c(-c2c3ccccc3cc3cc(-c4nc5ccccc5o4)ccc23)ccc2ccc[nH+]c12.[O-]c1c(-c2c3ccccc3cc3cc(-c4nc5ccccc5s4)ccc23)ccc2ccc[nH+]c12.[O-]c1ccc(-c2c3ccccc3cc3cc(-c4ccc(-c5nc6ccccc6s5)cc4)ccc23)c2ccc[nH+]c12.[O-]c1ccc(-c2c3ccccc3cc3cc(-c4nc5ccccc5s4)ccc23)c2ccc[nH+]c12
InChIInChI=1S/C36H22N2OS.C30H18N2O2.2C30H18N2OS.4Li/c39-32-18-17-29(30-8-5-19-37-35(30)32)34-27-7-2-1-6-25(27)21-26-20-24(15-16-28(26)34)22-11-13-23(14-12-22)36-38-31-9-3-4-10-33(31)40-36;2*33-29-24(14-11-18-7-5-15-31-28(18)29)27-22-8-2-1-6-19(22)16-21-17-20(12-13-23(21)27)30-32-25-9-3-4-10-26(25)34-30;33-26-14-13-23(24-8-5-15-31-29(24)26)28-21-7-2-1-6-18(21)16-20-17-19(11-12-22(20)28)30-32-25-9-3-4-10-27(25)34-30;;;;/h1-21,39H;3*1-17,33H;;;;/q;;;;4*+1
InChIKeyIXHLTTLPIHYVCD-UHFFFAOYSA-N
XLogP17.12
TPSA213.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001906.01
LogP ≤ 517.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tetralithium;5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzoxazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate with MolForge

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Related Compounds

6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;3-tert-butyl-2-chloro-6-(trifluoromethyl)pyridine;3-tert-butyl-7H-cyclopenta[b]pyridine;5-tert-butyl-2-ethoxy-3-fluoropyridine;5-tert-butyl-6-fluoro-1H-pyridin-2-one;5-tert-butyl-1H-indene;4-tert-butyl-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-2-methyl-1H-indene;5-tert-butyl-1-methylindole;4-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-5-methyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1-oxidopyridin-1-ium;5-tert-butylquinoline;2,4-ditert-butyl-6-fluoropyridine
CID 161557693
5-[2-(4-Tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
CID 162208146
7-[5-(2,3,5,6-Tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-17-[5-(2,3,5-trifluoro-4-pyridinyl)-1,3-thiazol-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene
CID 169314117
2-[10-[3-(1,3-Benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole
CID 58480105
bis((2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole);(2E)-3-methyl-2-[(2Z)-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;triethylazanium
CID 91035052
Dilithium;7-[2-(1,3-benzoxazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600456
Dilithium;5-[3-(1,3-benzoxazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600463
Dilithium;7-[3-(1,3-benzoxazol-2-yl)-10-(8-oxidoquinolin-1-ium-7-yl)anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600524
Dilithium;5-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
CID 140600567
Dilithium;7-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate
CID 140600590
2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole
CID 141193689
4-[5-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-6-(1,3-benzoxazol-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2,3-benzoxadiazole
CID 141325134

Frequently Asked Questions

What is the IUPAC name of tetralithium;5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzoxazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The IUPAC name of tetralithium;5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzoxazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate (CID 158833159) is tetralithium;5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzoxazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for tetralithium;5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzoxazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The canonical SMILES for tetralithium;5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzoxazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate is [Li+].[Li+].[Li+].[Li+].[O-]c1c(-c2c3ccccc3cc3cc(-c4nc5ccccc5o4)ccc23)ccc2ccc[nH+]c12.[O-]c1c(-c2c3ccccc3cc3cc(-c4nc5ccccc5s4)ccc23)ccc2ccc[nH+]c12.[O-]c1ccc(-c2c3ccccc3cc3cc(-c4ccc(-c5nc6ccccc6s5)cc4)ccc23)c2ccc[nH+]c12.[O-]c1ccc(-c2c3ccccc3cc3cc(-c4nc5ccccc5s4)ccc23)c2ccc[nH+]c12.
What is the InChIKey of tetralithium;5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzoxazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The InChIKey is IXHLTTLPIHYVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2OS.C30H18N2O2.2C30H18N2OS.4Li/c39-32-18-17-29(30-8-5-19-37-35(30)32)34-27-7-2-1-6-25(27)21-26-20-24(15-16-28(26)34)22-11-13-23(14-12-22)36-38-31-9-3-4-10-33(31)40-36;2*33-29-24(14-11-18-7-5-15-31-28(18)29)27-22-8-2-1-6-19(22)16-21-17-20(12-13-23(21)27)30-32-25-9-3-4-10-26(25)34-30;33-26-14-13-23(24-8-5-15-31-29(24)26)28-21-7-2-1-6-18(21)16-20-17-19(11-12-22(20)28)30-32-25-9-3-4-10-27(25)34-30;;;;/h1-21,39H;3*1-17,33H;;;;/q;;;;4*+1.
What are the key properties of tetralithium;5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzoxazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
tetralithium;5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzoxazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate has a molecular weight of 1906.01 g/mol, XLogP of 17.12, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetralithium;5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzoxazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 158833159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).