lithium 7-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate

C36H22LiN2OS+ — CID 140600465

About lithium 7-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate

lithium 7-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate (PubChem CID 140600465) has the molecular formula C36H22LiN2OS+ and a molecular weight of 537.59 g/mol. Its IUPAC name is lithium 7-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate.

Molecular Properties

• Compound Name: lithium 7-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate
• PubChem CID: 140600465
• Molecular Formula: C36H22LiN2OS+
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.16
• IUPAC Name: lithium 7-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate
• SMILES: [Li+].[O-]c1c(-c2c3ccccc3cc3cc(-c4ccc(-c5nc6ccccc6s5)cc4)ccc23)ccc2ccc[nH+]c12
• InChI: InChI=1S/C36H22N2OS.Li/c39-35-30(18-15-23-7-5-19-37-34(23)35)33-28-8-2-1-6-26(28)21-27-20-25(16-17-29(27)33)22-11-13-24(14-12-22)36-38-31-9-3-4-10-32(31)40-36;/h1-21,39H;/q;+1
• InChIKey: CYTRKNBCMOGOAX-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 50.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium 7-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?

The IUPAC name of lithium 7-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate (CID 140600465) is lithium 7-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate.

What is the SMILES notation for lithium 7-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?

The canonical SMILES for lithium 7-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate is [Li+].[O-]c1c(-c2c3ccccc3cc3cc(-c4ccc(-c5nc6ccccc6s5)cc4)ccc23)ccc2ccc[nH+]c12.

What is the InChIKey of lithium 7-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?

The InChIKey is CYTRKNBCMOGOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2OS.Li/c39-35-30(18-15-23-7-5-19-37-34(23)35)33-28-8-2-1-6-26(28)21-27-20-25(16-17-29(27)33)22-11-13-24(14-12-22)36-38-31-9-3-4-10-32(31)40-36;/h1-21,39H;/q;+1.

What are the key properties of lithium 7-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?

lithium 7-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate has a molecular weight of 537.59 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 7-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).