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

C30H18LiN2OS+ — CID 140600510

IUPAClithium 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1ccc(-c2c3ccccc3cc3ccc(-c4nc5ccccc5s4)cc23)c2ccc[nH+]c12
InChIInChI=1S/C30H18N2OS.Li/c33-26-14-13-22(23-8-5-15-31-29(23)26)28-21-7-2-1-6-18(21)16-19-11-12-20(17-24(19)28)30-32-25-9-3-4-10-27(25)34-30;/h1-17,33H;/q;+1
InChIKeyMDGTYOGUQWMDND-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.98
Rot. Bonds2

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

lithium 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate (PubChem CID 140600510) has the molecular formula C30H18LiN2OS+ and a molecular weight of 461.50 g/mol. Its IUPAC name is lithium 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namelithium 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
PubChem CID140600510
Molecular FormulaC30H18LiN2OS+
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Namelithium 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1ccc(-c2c3ccccc3cc3ccc(-c4nc5ccccc5s4)cc23)c2ccc[nH+]c12
InChIInChI=1S/C30H18N2OS.Li/c33-26-14-13-22(23-8-5-15-31-29(23)26)28-21-7-2-1-6-18(21)16-19-11-12-20(17-24(19)28)30-32-25-9-3-4-10-27(25)34-30;/h1-17,33H;/q;+1
InChIKeyMDGTYOGUQWMDND-UHFFFAOYSA-N
XLogP3.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lithium 5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600554
hexalithium;5-[3-(1,3-benzothiazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate;2-[10-(8-oxidoquinolin-1-ium-2-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate;2-[10-(8-oxidoquinolin-1-ium-7-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate
CID 158624167
2-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol
CID 137052791
2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole
CID 139660511
1,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-ol
CID 177484678
2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole
CID 175107833
2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291468
5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970
2-naphthalen-2-yl-5-(4-phenanthren-3-ylnaphthalen-1-yl)-1,3-benzothiazole
CID 164780545
lithium 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-1-ium-8-olate
CID 140600459
2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 155788382
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356

Frequently Asked Questions

What is the IUPAC name of lithium 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The IUPAC name of lithium 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate (CID 140600510) is lithium 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for lithium 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The canonical SMILES for lithium 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate is [Li+].[O-]c1ccc(-c2c3ccccc3cc3ccc(-c4nc5ccccc5s4)cc23)c2ccc[nH+]c12.
What is the InChIKey of lithium 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The InChIKey is MDGTYOGUQWMDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N2OS.Li/c33-26-14-13-22(23-8-5-15-31-29(23)26)28-21-7-2-1-6-18(21)16-19-11-12-20(17-24(19)28)30-32-25-9-3-4-10-27(25)34-30;/h1-17,33H;/q;+1.
What are the key properties of lithium 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
lithium 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate has a molecular weight of 461.50 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).