hexalithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate;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;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

C147H87Li6N9O8S+6 — CID 157207226

IUPAChexalithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate;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;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
SMILES[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc4ccc[nH+]c4c3[O-])c3c2ccc2c(-c4ccc(-c5nc6ccccc6o5)cc4)cccc23)ccc2ccc[nH+]c12.[O-]c1c(-c2c3ccccc3c(-c3ccc4ccc[nH+]c4c3[O-])c3c2ccc2c(-c4ccc(-c5nc6ccccc6s5)cc4)cccc23)ccc2ccc[nH+]c12.[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3c2ccc2c(-c4ccc(-c5nc6ccccc6o5)cc4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/2C49H29N3O3.C49H29N3O2S.6Li/c53-47-38(22-20-29-8-6-26-50-45(29)47)42-35-10-1-2-11-36(35)44(39-23-21-30-9-7-27-51-46(30)48(39)54)43-34-13-5-12-32(33(34)24-25-37(42)43)28-16-18-31(19-17-28)49-52-40-14-3-4-15-41(40)55-49;53-41-24-22-35(37-12-6-26-50-47(37)41)44-33-8-1-2-9-34(33)45(36-23-25-42(54)48-38(36)13-7-27-51-48)46-32-11-5-10-30(31(32)20-21-39(44)46)28-16-18-29(19-17-28)49-52-40-14-3-4-15-43(40)55-49;53-47-38(22-20-29-8-6-26-50-45(29)47)42-35-10-1-2-11-36(35)44(39-23-21-30-9-7-27-51-46(30)48(39)54)43-34-13-5-12-32(33(34)24-25-37(42)43)28-16-18-31(19-17-28)49-52-40-14-3-4-15-41(40)55-49;;;;;;/h3*1-27,53-54H;;;;;;/q;;;6*+1
InChIKeyARMLYMMULTWLJE-UHFFFAOYSA-N
MW2181.08 g/mol
LogP12.60
Rot. Bonds12

About hexalithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate;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;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

hexalithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate;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;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 (PubChem CID 157207226) has the molecular formula C147H87Li6N9O8S+6 and a molecular weight of 2181.08 g/mol. Its IUPAC name is hexalithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate;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;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.

Molecular Properties

Compound Namehexalithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate;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;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
PubChem CID157207226
Molecular FormulaC147H87Li6N9O8S+6
Molecular Weight2181.08 g/mol
Exact Mass2179.73
IUPAC Namehexalithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate;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;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
SMILES[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc4ccc[nH+]c4c3[O-])c3c2ccc2c(-c4ccc(-c5nc6ccccc6o5)cc4)cccc23)ccc2ccc[nH+]c12.[O-]c1c(-c2c3ccccc3c(-c3ccc4ccc[nH+]c4c3[O-])c3c2ccc2c(-c4ccc(-c5nc6ccccc6s5)cc4)cccc23)ccc2ccc[nH+]c12.[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3c2ccc2c(-c4ccc(-c5nc6ccccc6o5)cc4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/2C49H29N3O3.C49H29N3O2S.6Li/c53-47-38(22-20-29-8-6-26-50-45(29)47)42-35-10-1-2-11-36(35)44(39-23-21-30-9-7-27-51-46(30)48(39)54)43-34-13-5-12-32(33(34)24-25-37(42)43)28-16-18-31(19-17-28)49-52-40-14-3-4-15-41(40)55-49;53-41-24-22-35(37-12-6-26-50-47(37)41)44-33-8-1-2-9-34(33)45(36-23-25-42(54)48-38(36)13-7-27-51-48)46-32-11-5-10-30(31(32)20-21-39(44)46)28-16-18-29(19-17-28)49-52-40-14-3-4-15-43(40)55-49;53-47-38(22-20-29-8-6-26-50-45(29)47)42-35-10-1-2-11-36(35)44(39-23-21-30-9-7-27-51-46(30)48(39)54)43-34-13-5-12-32(33(34)24-25-37(42)43)28-16-18-31(19-17-28)49-52-40-14-3-4-15-41(40)55-49;;;;;;/h3*1-27,53-54H;;;;;;/q;;;6*+1
InChIKeyARMLYMMULTWLJE-UHFFFAOYSA-N
XLogP12.60
TPSA288.15 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002181.08
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze hexalithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate;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;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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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
5-[2-[6-[6-[4-[9-[3-(1,3-Benzothiazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]naphthalen-2-yl]-9-[4-(1,3-benzoxazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-4-fluoranthen-3-ylphenyl]-2-[4-[9-(4-pyren-1-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole
CID 147376835
1-tert-butyl-4-propan-2-ylbenzene;5-tert-butyl-2-propan-2-yl-1-benzothiophene;5-tert-butyl-2-propan-2-yl-1,3-benzoxazole;2-tert-butyl-6-propan-2-ylchromen-4-one;2-tert-butyl-6-propan-2-yl-3,4-dihydro-2H-chromene;6-tert-butyl-1-propan-2-yl-3,4-dihydro-2H-quinoline;6-tert-butyl-2-propan-2-ylquinoline;2-tert-butyl-6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;4-tert-butyl-2-propan-2-ylthiophene;2,5-ditert-butylpyridine;1,5-di(propan-2-yl)-2,3-dihydroindole;1,5-di(propan-2-yl)indole;2,5-di(propan-2-yl)pyridine;4,7-di(propan-2-yl)-1,2,3,4-tetrahydroquinoline
CID 157074897
ZINC;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol);bis(2-(1,3-benzothiazol-2-yl)phenol);2-(1,3-benzoxazol-2-yl)phenol;2-isoquinolin-1-ylphenol;bis(quinolin-8-ol);bis(2-(1,3-thiazol-2-yl)benzenethiolate);ZINC
CID 157075202

Frequently Asked Questions

What is the IUPAC name of hexalithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate;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;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?
The IUPAC name of hexalithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate;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;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 157207226) is hexalithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate;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;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.
What is the SMILES notation for hexalithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate;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;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?
The canonical SMILES for hexalithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate;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;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 is [Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc4ccc[nH+]c4c3[O-])c3c2ccc2c(-c4ccc(-c5nc6ccccc6o5)cc4)cccc23)ccc2ccc[nH+]c12.[O-]c1c(-c2c3ccccc3c(-c3ccc4ccc[nH+]c4c3[O-])c3c2ccc2c(-c4ccc(-c5nc6ccccc6s5)cc4)cccc23)ccc2ccc[nH+]c12.[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3c2ccc2c(-c4ccc(-c5nc6ccccc6o5)cc4)cccc23)c2ccc[nH+]c12.
What is the InChIKey of hexalithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate;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;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?
The InChIKey is ARMLYMMULTWLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C49H29N3O3.C49H29N3O2S.6Li/c53-47-38(22-20-29-8-6-26-50-45(29)47)42-35-10-1-2-11-36(35)44(39-23-21-30-9-7-27-51-46(30)48(39)54)43-34-13-5-12-32(33(34)24-25-37(42)43)28-16-18-31(19-17-28)49-52-40-14-3-4-15-41(40)55-49;53-41-24-22-35(37-12-6-26-50-47(37)41)44-33-8-1-2-9-34(33)45(36-23-25-42(54)48-38(36)13-7-27-51-48)46-32-11-5-10-30(31(32)20-21-39(44)46)28-16-18-29(19-17-28)49-52-40-14-3-4-15-43(40)55-49;53-47-38(22-20-29-8-6-26-50-45(29)47)42-35-10-1-2-11-36(35)44(39-23-21-30-9-7-27-51-46(30)48(39)54)43-34-13-5-12-32(33(34)24-25-37(42)43)28-16-18-31(19-17-28)49-52-40-14-3-4-15-41(40)55-49;;;;;;/h3*1-27,53-54H;;;;;;/q;;;6*+1.
What are the key properties of hexalithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate;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;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?
hexalithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate;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;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 has a molecular weight of 2181.08 g/mol, XLogP of 12.60, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexalithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate;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;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 is sourced from PubChem (CID 157207226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).