benzene;molybdenum(4+);bis(nonane);carbamodithioate

C25H45MoNS2 — CID 158073469

IUPACbenzene;molybdenum(4+);bis(nonane);carbamodithioate
SMILESNC(=S)[S-].[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[Mo+4].[c-]1ccccc1
InChIInChI=1S/2C9H19.C6H5.CH3NS2.Mo/c2*1-3-5-7-9-8-6-4-2;1-2-4-6-5-3-1;2-1(3)4;/h2*1,3-9H2,2H3;1-5H;(H3,2,3,4);/q3*-1;;+4/p-1
InChIKeyHPVAQLDKMMDJPV-UHFFFAOYSA-M
MW519.72 g/mol
LogP8.40
Rot. Bonds12

About benzene;molybdenum(4+);bis(nonane);carbamodithioate

benzene;molybdenum(4+);bis(nonane);carbamodithioate (PubChem CID 158073469) has the molecular formula C25H45MoNS2 and a molecular weight of 519.72 g/mol. Its IUPAC name is benzene;molybdenum(4+);bis(nonane);carbamodithioate.

Molecular Properties

Compound Namebenzene;molybdenum(4+);bis(nonane);carbamodithioate
PubChem CID158073469
Molecular FormulaC25H45MoNS2
Molecular Weight519.72 g/mol
Exact Mass521.20
IUPAC Namebenzene;molybdenum(4+);bis(nonane);carbamodithioate
SMILESNC(=S)[S-].[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[Mo+4].[c-]1ccccc1
InChIInChI=1S/2C9H19.C6H5.CH3NS2.Mo/c2*1-3-5-7-9-8-6-4-2;1-2-4-6-5-3-1;2-1(3)4;/h2*1,3-9H2,2H3;1-5H;(H3,2,3,4);/q3*-1;;+4/p-1
InChIKeyHPVAQLDKMMDJPV-UHFFFAOYSA-M
XLogP8.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.72
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;molybdenum(4+);bis(nonane);carbamodithioate?
The IUPAC name of benzene;molybdenum(4+);bis(nonane);carbamodithioate (CID 158073469) is benzene;molybdenum(4+);bis(nonane);carbamodithioate.
What is the SMILES notation for benzene;molybdenum(4+);bis(nonane);carbamodithioate?
The canonical SMILES for benzene;molybdenum(4+);bis(nonane);carbamodithioate is NC(=S)[S-].[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[Mo+4].[c-]1ccccc1.
What is the InChIKey of benzene;molybdenum(4+);bis(nonane);carbamodithioate?
The InChIKey is HPVAQLDKMMDJPV-UHFFFAOYSA-M. The full InChI is InChI=1S/2C9H19.C6H5.CH3NS2.Mo/c2*1-3-5-7-9-8-6-4-2;1-2-4-6-5-3-1;2-1(3)4;/h2*1,3-9H2,2H3;1-5H;(H3,2,3,4);/q3*-1;;+4/p-1.
What are the key properties of benzene;molybdenum(4+);bis(nonane);carbamodithioate?
benzene;molybdenum(4+);bis(nonane);carbamodithioate has a molecular weight of 519.72 g/mol, XLogP of 8.40, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;molybdenum(4+);bis(nonane);carbamodithioate is sourced from PubChem (CID 158073469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).