hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide

C162H324MoN6O6S18-6 — CID 19708628

IUPAChexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide
SMILESCCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=S)[S-].O=S.O=S.O=S.O=S.O=S.O=S.[Mo]
InChIInChI=1S/6C27H55NS2.Mo.6OS/c6*1-3-5-7-9-11-13-15-17-19-21-23-25-28(27(29)30)26-24-22-20-18-16-14-12-10-8-6-4-2;;6*1-2/h6*3-26H2,1-2H3,(H,29,30);;;;;;;/p-6
InChIKeyXTSKTXNZONWBCH-UHFFFAOYSA-H
MW3125.56 g/mol
LogP56.43
Rot. Bonds144

About hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide

hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide (PubChem CID 19708628) has the molecular formula C162H324MoN6O6S18-6 and a molecular weight of 3125.56 g/mol. Its IUPAC name is hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide.

Molecular Properties

Compound Namehexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide
PubChem CID19708628
Molecular FormulaC162H324MoN6O6S18-6
Molecular Weight3125.56 g/mol
Exact Mass3123.93
IUPAC Namehexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide
SMILESCCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=S)[S-].O=S.O=S.O=S.O=S.O=S.O=S.[Mo]
InChIInChI=1S/6C27H55NS2.Mo.6OS/c6*1-3-5-7-9-11-13-15-17-19-21-23-25-28(27(29)30)26-24-22-20-18-16-14-12-10-8-6-4-2;;6*1-2/h6*3-26H2,1-2H3,(H,29,30);;;;;;;/p-6
InChIKeyXTSKTXNZONWBCH-UHFFFAOYSA-H
XLogP56.43
TPSA121.86 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds144
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003125.56
LogP ≤ 556.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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

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CID 18926193
CID 22164562
CID 22164562
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CID 139855060
tetrakis(N-dodecyl-N-hexadecylcarbamodithioate);molybdenum(4+)
CID 141332595
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CID 23671974
tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide
CID 22989162
bis(N,N-dipentylcarbamodithioate);zinc
CID 3544047
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
bis(N,N-dibutylcarbamodithioate);nickel(2+)
CID 4523766
cerium(3+);tris(N,N-dibutylcarbamodithioate)
CID 141342374
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-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide?
The IUPAC name of hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide (CID 19708628) is hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide.
What is the SMILES notation for hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide?
The canonical SMILES for hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide is CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=S)[S-].O=S.O=S.O=S.O=S.O=S.O=S.[Mo].
What is the InChIKey of hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide?
The InChIKey is XTSKTXNZONWBCH-UHFFFAOYSA-H. The full InChI is InChI=1S/6C27H55NS2.Mo.6OS/c6*1-3-5-7-9-11-13-15-17-19-21-23-25-28(27(29)30)26-24-22-20-18-16-14-12-10-8-6-4-2;;6*1-2/h6*3-26H2,1-2H3,(H,29,30);;;;;;;/p-6.
What are the key properties of hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide?
hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide has a molecular weight of 3125.56 g/mol, XLogP of 56.43, 144 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide is sourced from PubChem (CID 19708628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).