tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide

C84H168Mo3N4O3S12 — CID 22989162

IUPACtetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide
SMILESCCCCCCCCCCN(CCCCCCCCCC)C(=S)[S-].CCCCCCCCCCN(CCCCCCCCCC)C(=S)[S-].CCCCCCCCCCN(CCCCCCCCCC)C(=S)[S-].CCCCCCCCCCN(CCCCCCCCCC)C(=S)[S-].O=[Mo+4].O=[Mo+4].O=[Mo+4].[S-2].[S-2].[S-2].[S-2]
InChIInChI=1S/4C21H43NS2.3Mo.3O.4S/c4*1-3-5-7-9-11-13-15-17-19-22(21(23)24)20-18-16-14-12-10-8-6-4-2;;;;;;;;;;/h4*3-20H2,1-2H3,(H,23,24);;;;;;;;;;/q;;;;3*+4;;;;4*-2/p-4
InChIKeyKXCALPDILSHBTJ-UHFFFAOYSA-J
MW1954.92 g/mol
LogP29.23
Rot. Bonds72

About tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide

tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide (PubChem CID 22989162) has the molecular formula C84H168Mo3N4O3S12 and a molecular weight of 1954.92 g/mol. Its IUPAC name is tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide.

Molecular Properties

Compound Nametetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide
PubChem CID22989162
Molecular FormulaC84H168Mo3N4O3S12
Molecular Weight1954.92 g/mol
Exact Mass1958.69
IUPAC Nametetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide
SMILESCCCCCCCCCCN(CCCCCCCCCC)C(=S)[S-].CCCCCCCCCCN(CCCCCCCCCC)C(=S)[S-].CCCCCCCCCCN(CCCCCCCCCC)C(=S)[S-].CCCCCCCCCCN(CCCCCCCCCC)C(=S)[S-].O=[Mo+4].O=[Mo+4].O=[Mo+4].[S-2].[S-2].[S-2].[S-2]
InChIInChI=1S/4C21H43NS2.3Mo.3O.4S/c4*1-3-5-7-9-11-13-15-17-19-22(21(23)24)20-18-16-14-12-10-8-6-4-2;;;;;;;;;;/h4*3-20H2,1-2H3,(H,23,24);;;;;;;;;;/q;;;;3*+4;;;;4*-2/p-4
InChIKeyKXCALPDILSHBTJ-UHFFFAOYSA-J
XLogP29.23
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds72
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001954.92
LogP ≤ 529.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 22164562
CID 22164562
hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide
CID 19708628
tetrakis(N,N-di(tetradecyl)carbamodithioate);molybdenum(4+)
CID 139855060
hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193
tetrakis(N-dodecyl-N-hexadecylcarbamodithioate);molybdenum(4+)
CID 141332595
sodium N,N-dihexylcarbamodithioate
CID 23671974
bis(N,N-dipentylcarbamodithioate);zinc
CID 3544047
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
cerium(3+);tris(N,N-dibutylcarbamodithioate)
CID 141342374
bis(N,N-dibutylcarbamodithioate);nickel(2+)
CID 4523766
N,N-dibutylcarbamodithioate;ethane;nickel(2+)
CID 162055102
zinc;2-(dipentylamino)ethanedithioate;N,N-dipentylcarbamodithioate
CID 523463

Frequently Asked Questions

What is the IUPAC name of tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide?
The IUPAC name of tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide (CID 22989162) is tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide.
What is the SMILES notation for tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide?
The canonical SMILES for tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide is CCCCCCCCCCN(CCCCCCCCCC)C(=S)[S-].CCCCCCCCCCN(CCCCCCCCCC)C(=S)[S-].CCCCCCCCCCN(CCCCCCCCCC)C(=S)[S-].CCCCCCCCCCN(CCCCCCCCCC)C(=S)[S-].O=[Mo+4].O=[Mo+4].O=[Mo+4].[S-2].[S-2].[S-2].[S-2].
What is the InChIKey of tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide?
The InChIKey is KXCALPDILSHBTJ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C21H43NS2.3Mo.3O.4S/c4*1-3-5-7-9-11-13-15-17-19-22(21(23)24)20-18-16-14-12-10-8-6-4-2;;;;;;;;;;/h4*3-20H2,1-2H3,(H,23,24);;;;;;;;;;/q;;;;3*+4;;;;4*-2/p-4.
What are the key properties of tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide?
tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide has a molecular weight of 1954.92 g/mol, XLogP of 29.23, 72 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide is sourced from PubChem (CID 22989162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).