octakis(1,3-benzothiazole-2-thiolate);tetrakis(dichloromethane);tetrakis(nickel(2+))

C60H40Cl8N8Ni4S16 — CID 139159458

IUPACoctakis(1,3-benzothiazole-2-thiolate);tetrakis(dichloromethane);tetrakis(nickel(2+))
SMILESClCCl.ClCCl.ClCCl.ClCCl.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1
InChIInChI=1S/8C7H5NS2.4CH2Cl2.4Ni/c8*9-7-8-5-3-1-2-4-6(5)10-7;4*2-1-3;;;;/h8*1-4H,(H,8,9);4*1H2;;;;/q;;;;;;;;;;;;4*+2/p-8
InChIKeyFIOUFUCEXVJYHE-UHFFFAOYSA-F
MW1904.50 g/mol
LogP23.29
Rot. Bonds

About octakis(1,3-benzothiazole-2-thiolate);tetrakis(dichloromethane);tetrakis(nickel(2+))

octakis(1,3-benzothiazole-2-thiolate);tetrakis(dichloromethane);tetrakis(nickel(2+)) (PubChem CID 139159458) has the molecular formula C60H40Cl8N8Ni4S16 and a molecular weight of 1904.50 g/mol. Its IUPAC name is octakis(1,3-benzothiazole-2-thiolate);tetrakis(dichloromethane);tetrakis(nickel(2+)).

Molecular Properties

Compound Nameoctakis(1,3-benzothiazole-2-thiolate);tetrakis(dichloromethane);tetrakis(nickel(2+))
PubChem CID139159458
Molecular FormulaC60H40Cl8N8Ni4S16
Molecular Weight1904.50 g/mol
Exact Mass1895.38
IUPAC Nameoctakis(1,3-benzothiazole-2-thiolate);tetrakis(dichloromethane);tetrakis(nickel(2+))
SMILESClCCl.ClCCl.ClCCl.ClCCl.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1
InChIInChI=1S/8C7H5NS2.4CH2Cl2.4Ni/c8*9-7-8-5-3-1-2-4-6(5)10-7;4*2-1-3;;;;/h8*1-4H,(H,8,9);4*1H2;;;;/q;;;;;;;;;;;;4*+2/p-8
InChIKeyFIOUFUCEXVJYHE-UHFFFAOYSA-F
XLogP23.29
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001904.50
LogP ≤ 523.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

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CID 25200224
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CID 28972434
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CID 63392267
2-bromo-1,3-benzothiazole;hydrazine
CID 174709808
2-ethyl-1,3-benzothiazole
CID 123878265
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
7-chloro-1,3-benzothiazole-2-thiolate
CID 86306807
2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole
CID 77051449
N-(2-cyclopropylethyl)-N-methyl-1,3-benzothiazol-2-amine
CID 133398444
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
2-methylsulfanyloxy-1,3-benzothiazole
CID 175220247
2-prop-2-ynyl-1,3-benzothiazole
CID 79818504

Frequently Asked Questions

What is the IUPAC name of octakis(1,3-benzothiazole-2-thiolate);tetrakis(dichloromethane);tetrakis(nickel(2+))?
The IUPAC name of octakis(1,3-benzothiazole-2-thiolate);tetrakis(dichloromethane);tetrakis(nickel(2+)) (CID 139159458) is octakis(1,3-benzothiazole-2-thiolate);tetrakis(dichloromethane);tetrakis(nickel(2+)).
What is the SMILES notation for octakis(1,3-benzothiazole-2-thiolate);tetrakis(dichloromethane);tetrakis(nickel(2+))?
The canonical SMILES for octakis(1,3-benzothiazole-2-thiolate);tetrakis(dichloromethane);tetrakis(nickel(2+)) is ClCCl.ClCCl.ClCCl.ClCCl.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.
What is the InChIKey of octakis(1,3-benzothiazole-2-thiolate);tetrakis(dichloromethane);tetrakis(nickel(2+))?
The InChIKey is FIOUFUCEXVJYHE-UHFFFAOYSA-F. The full InChI is InChI=1S/8C7H5NS2.4CH2Cl2.4Ni/c8*9-7-8-5-3-1-2-4-6(5)10-7;4*2-1-3;;;;/h8*1-4H,(H,8,9);4*1H2;;;;/q;;;;;;;;;;;;4*+2/p-8.
What are the key properties of octakis(1,3-benzothiazole-2-thiolate);tetrakis(dichloromethane);tetrakis(nickel(2+))?
octakis(1,3-benzothiazole-2-thiolate);tetrakis(dichloromethane);tetrakis(nickel(2+)) has a molecular weight of 1904.50 g/mol, XLogP of 23.29, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(1,3-benzothiazole-2-thiolate);tetrakis(dichloromethane);tetrakis(nickel(2+)) is sourced from PubChem (CID 139159458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).