lithium 7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate

C30H18LiN2OS+ — CID 140600525

IUPAClithium 7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1c(-c2c3ccccc3cc3cc(-c4nc5ccccc5s4)ccc23)ccc2ccc[nH+]c12
InChIInChI=1S/C30H18N2OS.Li/c33-29-24(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;/h1-17,33H;/q;+1
InChIKeyMVJBHQKUHRHJNN-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.98
Rot. Bonds2

About lithium 7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate

lithium 7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate (PubChem CID 140600525) has the molecular formula C30H18LiN2OS+ and a molecular weight of 461.50 g/mol. Its IUPAC name is lithium 7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namelithium 7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
PubChem CID140600525
Molecular FormulaC30H18LiN2OS+
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Namelithium 7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1c(-c2c3ccccc3cc3cc(-c4nc5ccccc5s4)ccc23)ccc2ccc[nH+]c12
InChIInChI=1S/C30H18N2OS.Li/c33-29-24(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;/h1-17,33H;/q;+1
InChIKeyMVJBHQKUHRHJNN-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'}

Analyze lithium 7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate with MolForge

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Related Compounds

Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate)
CID 57621789
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-[7-(1-Methyl-8-propoxyquinolin-1-ium-5-yl)benzo[a]anthracen-4-yl]-1,3-benzothiazole
CID 123566524

Frequently Asked Questions

What is the IUPAC name of lithium 7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The IUPAC name of lithium 7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate (CID 140600525) is lithium 7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for lithium 7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The canonical SMILES for lithium 7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate is [Li+].[O-]c1c(-c2c3ccccc3cc3cc(-c4nc5ccccc5s4)ccc23)ccc2ccc[nH+]c12.
What is the InChIKey of lithium 7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The InChIKey is MVJBHQKUHRHJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N2OS.Li/c33-29-24(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;/h1-17,33H;/q;+1.
What are the key properties of lithium 7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
lithium 7-[3-(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 7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).