lithium 5-[4-(1,3-benzothiazol-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate

C34H20LiN2OS+ — CID 140600537

IUPAClithium 5-[4-(1,3-benzothiazol-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1ccc(-c2c3ccccc3cc3c2ccc2c(-c4nc5ccccc5s4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/C34H20N2OS.Li/c37-30-17-16-24(26-11-6-18-35-33(26)30)32-21-8-2-1-7-20(21)19-28-22-9-5-10-27(23(22)14-15-25(28)32)34-36-29-12-3-4-13-31(29)38-34;/h1-19,37H;/q;+1
InChIKeyNLJPYXCOVZZUCH-UHFFFAOYSA-N
MW511.56 g/mol
LogP5.13
Rot. Bonds2

About lithium 5-[4-(1,3-benzothiazol-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate

lithium 5-[4-(1,3-benzothiazol-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (PubChem CID 140600537) has the molecular formula C34H20LiN2OS+ and a molecular weight of 511.56 g/mol. Its IUPAC name is lithium 5-[4-(1,3-benzothiazol-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namelithium 5-[4-(1,3-benzothiazol-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
PubChem CID140600537
Molecular FormulaC34H20LiN2OS+
Molecular Weight511.56 g/mol
Exact Mass511.15
IUPAC Namelithium 5-[4-(1,3-benzothiazol-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1ccc(-c2c3ccccc3cc3c2ccc2c(-c4nc5ccccc5s4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/C34H20N2OS.Li/c37-30-17-16-24(26-11-6-18-35-33(26)30)32-21-8-2-1-7-20(21)19-28-22-9-5-10-27(23(22)14-15-25(28)32)34-36-29-12-3-4-13-31(29)38-34;/h1-19,37H;/q;+1
InChIKeyNLJPYXCOVZZUCH-UHFFFAOYSA-N
XLogP5.13
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.56
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze lithium 5-[4-(1,3-benzothiazol-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate with MolForge

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Launch Full Analysis

Related Compounds

Beryllium bis(3-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate)
CID 57621834
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)phenolate
CID 57735072
Beryllium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;quinolin-1-ium-8-olate
CID 57902313
Beryllium;2-(1,3-benzothiazol-3-ium-2-yl)phenol;quinolin-1-ium-8-olate;hydroxide
CID 57903543
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate
CID 59219775
7-[Amino-(1,3-benzothiazol-2-yl)-phenylmethyl]quinolin-8-ol
CID 69052354
5-[2-[4-(1,3-Benzothiazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol
CID 71036773
7-[3-[4-(1,3-Benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol
CID 89211585
5-[3-[4-(1,3-Benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol
CID 89211587
5-[3-(1,3-Benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol
CID 89211588
7-[3-(1,3-Benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol
CID 89211589
2-[4-[2'-(1-Ethyl-8-methoxyquinolin-1-ium-5-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-1,3-benzothiazole
CID 123275634

Frequently Asked Questions

What is the IUPAC name of lithium 5-[4-(1,3-benzothiazol-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The IUPAC name of lithium 5-[4-(1,3-benzothiazol-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (CID 140600537) is lithium 5-[4-(1,3-benzothiazol-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for lithium 5-[4-(1,3-benzothiazol-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The canonical SMILES for lithium 5-[4-(1,3-benzothiazol-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate is [Li+].[O-]c1ccc(-c2c3ccccc3cc3c2ccc2c(-c4nc5ccccc5s4)cccc23)c2ccc[nH+]c12.
What is the InChIKey of lithium 5-[4-(1,3-benzothiazol-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The InChIKey is NLJPYXCOVZZUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2OS.Li/c37-30-17-16-24(26-11-6-18-35-33(26)30)32-21-8-2-1-7-20(21)19-28-22-9-5-10-27(23(22)14-15-25(28)32)34-36-29-12-3-4-13-31(29)38-34;/h1-19,37H;/q;+1.
What are the key properties of lithium 5-[4-(1,3-benzothiazol-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
lithium 5-[4-(1,3-benzothiazol-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate has a molecular weight of 511.56 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-[4-(1,3-benzothiazol-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).