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

C40H24LiN2OS+ — CID 140600464

IUPAClithium 5-[4-[4-(1,3-benzothiazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1ccc(-c2c3ccccc3cc3c2ccc2c(-c4ccc(-c5nc6ccccc6s5)cc4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/C40H24N2OS.Li/c43-36-21-20-31(33-11-6-22-41-39(33)36)38-28-8-2-1-7-26(28)23-34-29-10-5-9-27(30(29)18-19-32(34)38)24-14-16-25(17-15-24)40-42-35-12-3-4-13-37(35)44-40;/h1-23,43H;/q;+1
InChIKeyMJVCLHGCTNRUFB-UHFFFAOYSA-N
MW587.65 g/mol
LogP6.80
Rot. Bonds3

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

lithium 5-[4-[4-(1,3-benzothiazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (PubChem CID 140600464) has the molecular formula C40H24LiN2OS+ and a molecular weight of 587.65 g/mol. Its IUPAC name is lithium 5-[4-[4-(1,3-benzothiazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namelithium 5-[4-[4-(1,3-benzothiazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
PubChem CID140600464
Molecular FormulaC40H24LiN2OS+
Molecular Weight587.65 g/mol
Exact Mass587.18
IUPAC Namelithium 5-[4-[4-(1,3-benzothiazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1ccc(-c2c3ccccc3cc3c2ccc2c(-c4ccc(-c5nc6ccccc6s5)cc4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/C40H24N2OS.Li/c43-36-21-20-31(33-11-6-22-41-39(33)36)38-28-8-2-1-7-26(28)23-34-29-10-5-9-27(30(29)18-19-32(34)38)24-14-16-25(17-15-24)40-42-35-12-3-4-13-37(35)44-40;/h1-23,43H;/q;+1
InChIKeyMJVCLHGCTNRUFB-UHFFFAOYSA-N
XLogP6.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.65
LogP ≤ 56.80
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-[4-(1,3-benzothiazol-2-yl)phenyl]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-[4-(1,3-benzothiazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The IUPAC name of lithium 5-[4-[4-(1,3-benzothiazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (CID 140600464) is lithium 5-[4-[4-(1,3-benzothiazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for lithium 5-[4-[4-(1,3-benzothiazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The canonical SMILES for lithium 5-[4-[4-(1,3-benzothiazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate is [Li+].[O-]c1ccc(-c2c3ccccc3cc3c2ccc2c(-c4ccc(-c5nc6ccccc6s5)cc4)cccc23)c2ccc[nH+]c12.
What is the InChIKey of lithium 5-[4-[4-(1,3-benzothiazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The InChIKey is MJVCLHGCTNRUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2OS.Li/c43-36-21-20-31(33-11-6-22-41-39(33)36)38-28-8-2-1-7-26(28)23-34-29-10-5-9-27(30(29)18-19-32(34)38)24-14-16-25(17-15-24)40-42-35-12-3-4-13-37(35)44-40;/h1-23,43H;/q;+1.
What are the key properties of lithium 5-[4-[4-(1,3-benzothiazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
lithium 5-[4-[4-(1,3-benzothiazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate has a molecular weight of 587.65 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-[4-[4-(1,3-benzothiazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).