hexakis(1,3-benzothiazole-2-thiolate);hexakis(copper(1+))

C42H24Cu6N6S12 — CID 139126565

IUPAChexakis(1,3-benzothiazole-2-thiolate);hexakis(copper(1+))
SMILES[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1
InChIInChI=1S/6C7H5NS2.6Cu/c6*9-7-8-5-3-1-2-4-6(5)10-7;;;;;;/h6*1-4H,(H,8,9);;;;;;/q;;;;;;6*+1/p-6
InChIKeySUMINOLTPLQPER-UHFFFAOYSA-H
MW1378.78 g/mol
LogP13.20
Rot. Bonds

About hexakis(1,3-benzothiazole-2-thiolate);hexakis(copper(1+))

hexakis(1,3-benzothiazole-2-thiolate);hexakis(copper(1+)) (PubChem CID 139126565) has the molecular formula C42H24Cu6N6S12 and a molecular weight of 1378.78 g/mol. Its IUPAC name is hexakis(1,3-benzothiazole-2-thiolate);hexakis(copper(1+)).

Molecular Properties

Compound Namehexakis(1,3-benzothiazole-2-thiolate);hexakis(copper(1+))
PubChem CID139126565
Molecular FormulaC42H24Cu6N6S12
Molecular Weight1378.78 g/mol
Exact Mass1373.45
IUPAC Namehexakis(1,3-benzothiazole-2-thiolate);hexakis(copper(1+))
SMILES[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1
InChIInChI=1S/6C7H5NS2.6Cu/c6*9-7-8-5-3-1-2-4-6(5)10-7;;;;;;/h6*1-4H,(H,8,9);;;;;;/q;;;;;;6*+1/p-6
InChIKeySUMINOLTPLQPER-UHFFFAOYSA-H
XLogP13.20
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.78
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexakis(1,3-benzothiazole-2-thiolate);hexakis(copper(1+))?
The IUPAC name of hexakis(1,3-benzothiazole-2-thiolate);hexakis(copper(1+)) (CID 139126565) is hexakis(1,3-benzothiazole-2-thiolate);hexakis(copper(1+)).
What is the SMILES notation for hexakis(1,3-benzothiazole-2-thiolate);hexakis(copper(1+))?
The canonical SMILES for hexakis(1,3-benzothiazole-2-thiolate);hexakis(copper(1+)) is [Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.
What is the InChIKey of hexakis(1,3-benzothiazole-2-thiolate);hexakis(copper(1+))?
The InChIKey is SUMINOLTPLQPER-UHFFFAOYSA-H. The full InChI is InChI=1S/6C7H5NS2.6Cu/c6*9-7-8-5-3-1-2-4-6(5)10-7;;;;;;/h6*1-4H,(H,8,9);;;;;;/q;;;;;;6*+1/p-6.
What are the key properties of hexakis(1,3-benzothiazole-2-thiolate);hexakis(copper(1+))?
hexakis(1,3-benzothiazole-2-thiolate);hexakis(copper(1+)) has a molecular weight of 1378.78 g/mol, XLogP of 13.20, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(1,3-benzothiazole-2-thiolate);hexakis(copper(1+)) is sourced from PubChem (CID 139126565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).