hexakis(N,N-dihexylcarbamodithioate);molybdenum

C78H156MoN6S12-6 — CID 18926193

IUPAChexakis(N,N-dihexylcarbamodithioate);molybdenum
SMILESCCCCCCN(CCCCCC)C(=S)[S-].CCCCCCN(CCCCCC)C(=S)[S-].CCCCCCN(CCCCCC)C(=S)[S-].CCCCCCN(CCCCCC)C(=S)[S-].CCCCCCN(CCCCCC)C(=S)[S-].CCCCCCN(CCCCCC)C(=S)[S-].[Mo]
InChIInChI=1S/6C13H27NS2.Mo/c6*1-3-5-7-9-11-14(13(15)16)12-10-8-6-4-2;/h6*3-12H2,1-2H3,(H,15,16);/p-6
InChIKeyPXFZZUOVSDHORK-UHFFFAOYSA-H
MW1658.89 g/mol
LogP25.68
Rot. Bonds60

About hexakis(N,N-dihexylcarbamodithioate);molybdenum

hexakis(N,N-dihexylcarbamodithioate);molybdenum (PubChem CID 18926193) has the molecular formula C78H156MoN6S12-6 and a molecular weight of 1658.89 g/mol. Its IUPAC name is hexakis(N,N-dihexylcarbamodithioate);molybdenum.

Molecular Properties

Compound Namehexakis(N,N-dihexylcarbamodithioate);molybdenum
PubChem CID18926193
Molecular FormulaC78H156MoN6S12-6
Molecular Weight1658.89 g/mol
Exact Mass1658.81
IUPAC Namehexakis(N,N-dihexylcarbamodithioate);molybdenum
SMILESCCCCCCN(CCCCCC)C(=S)[S-].CCCCCCN(CCCCCC)C(=S)[S-].CCCCCCN(CCCCCC)C(=S)[S-].CCCCCCN(CCCCCC)C(=S)[S-].CCCCCCN(CCCCCC)C(=S)[S-].CCCCCCN(CCCCCC)C(=S)[S-].[Mo]
InChIInChI=1S/6C13H27NS2.Mo/c6*1-3-5-7-9-11-14(13(15)16)12-10-8-6-4-2;/h6*3-12H2,1-2H3,(H,15,16);/p-6
InChIKeyPXFZZUOVSDHORK-UHFFFAOYSA-H
XLogP25.68
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds60
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001658.89
LogP ≤ 525.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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
tetrakis(N-dodecyl-N-hexadecylcarbamodithioate);molybdenum(4+)
CID 141332595
sodium N,N-dihexylcarbamodithioate
CID 23671974
bis(N,N-dipentylcarbamodithioate);zinc
CID 3544047
tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide
CID 22989162
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
molybdenum;octadecyl(octyl)carbamothioic O-acid
CID 175434115

Frequently Asked Questions

What is the IUPAC name of hexakis(N,N-dihexylcarbamodithioate);molybdenum?
The IUPAC name of hexakis(N,N-dihexylcarbamodithioate);molybdenum (CID 18926193) is hexakis(N,N-dihexylcarbamodithioate);molybdenum.
What is the SMILES notation for hexakis(N,N-dihexylcarbamodithioate);molybdenum?
The canonical SMILES for hexakis(N,N-dihexylcarbamodithioate);molybdenum is CCCCCCN(CCCCCC)C(=S)[S-].CCCCCCN(CCCCCC)C(=S)[S-].CCCCCCN(CCCCCC)C(=S)[S-].CCCCCCN(CCCCCC)C(=S)[S-].CCCCCCN(CCCCCC)C(=S)[S-].CCCCCCN(CCCCCC)C(=S)[S-].[Mo].
What is the InChIKey of hexakis(N,N-dihexylcarbamodithioate);molybdenum?
The InChIKey is PXFZZUOVSDHORK-UHFFFAOYSA-H. The full InChI is InChI=1S/6C13H27NS2.Mo/c6*1-3-5-7-9-11-14(13(15)16)12-10-8-6-4-2;/h6*3-12H2,1-2H3,(H,15,16);/p-6.
What are the key properties of hexakis(N,N-dihexylcarbamodithioate);molybdenum?
hexakis(N,N-dihexylcarbamodithioate);molybdenum has a molecular weight of 1658.89 g/mol, XLogP of 25.68, 60 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(N,N-dihexylcarbamodithioate);molybdenum is sourced from PubChem (CID 18926193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).