benzene;bis(decane);dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)

C26H47MoO2PS2-3 — CID 159280336

IUPACbenzene;bis(decane);dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)
SMILES[CH2-]CCCCCCCCC.[CH2-]CCCCCCCCC.[Mo+3].[O-]P([O-])(=S)[S-].[c-]1ccccc1
InChIInChI=1S/2C10H21.C6H5.Mo.H3O2PS2/c2*1-3-5-7-9-10-8-6-4-2;1-2-4-6-5-3-1;;1-3(2,4)5/h2*1,3-10H2,2H3;1-5H;;(H3,1,2,4,5)/q3*-1;+3;/p-3
InChIKeyLBEWOSLKHUPTIB-UHFFFAOYSA-K
MW582.71 g/mol
LogP7.89
Rot. Bonds14

About benzene;bis(decane);dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)

benzene;bis(decane);dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+) (PubChem CID 159280336) has the molecular formula C26H47MoO2PS2-3 and a molecular weight of 582.71 g/mol. Its IUPAC name is benzene;bis(decane);dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+).

Molecular Properties

Compound Namebenzene;bis(decane);dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)
PubChem CID159280336
Molecular FormulaC26H47MoO2PS2-3
Molecular Weight582.71 g/mol
Exact Mass584.18
IUPAC Namebenzene;bis(decane);dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)
SMILES[CH2-]CCCCCCCCC.[CH2-]CCCCCCCCC.[Mo+3].[O-]P([O-])(=S)[S-].[c-]1ccccc1
InChIInChI=1S/2C10H21.C6H5.Mo.H3O2PS2/c2*1-3-5-7-9-10-8-6-4-2;1-2-4-6-5-3-1;;1-3(2,4)5/h2*1,3-10H2,2H3;1-5H;;(H3,1,2,4,5)/q3*-1;+3;/p-3
InChIKeyLBEWOSLKHUPTIB-UHFFFAOYSA-K
XLogP7.89
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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benzene;butane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 174456842
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CID 177419309
copper;dodecane;phosphate
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CID 87575322

Frequently Asked Questions

What is the IUPAC name of benzene;bis(decane);dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)?
The IUPAC name of benzene;bis(decane);dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+) (CID 159280336) is benzene;bis(decane);dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+).
What is the SMILES notation for benzene;bis(decane);dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)?
The canonical SMILES for benzene;bis(decane);dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+) is [CH2-]CCCCCCCCC.[CH2-]CCCCCCCCC.[Mo+3].[O-]P([O-])(=S)[S-].[c-]1ccccc1.
What is the InChIKey of benzene;bis(decane);dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)?
The InChIKey is LBEWOSLKHUPTIB-UHFFFAOYSA-K. The full InChI is InChI=1S/2C10H21.C6H5.Mo.H3O2PS2/c2*1-3-5-7-9-10-8-6-4-2;1-2-4-6-5-3-1;;1-3(2,4)5/h2*1,3-10H2,2H3;1-5H;;(H3,1,2,4,5)/q3*-1;+3;/p-3.
What are the key properties of benzene;bis(decane);dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)?
benzene;bis(decane);dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+) has a molecular weight of 582.71 g/mol, XLogP of 7.89, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(decane);dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+) is sourced from PubChem (CID 159280336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).