[3,5-bis(dimethylphosphaniumyl)cyclohexyl]-dimethylphosphanium;tris(2-isocyano-1,3-dimethylbenzene);molybdenum(3+)

C39H57MoN3P3+6 — CID 58239910

IUPAC[3,5-bis(dimethylphosphaniumyl)cyclohexyl]-dimethylphosphanium;tris(2-isocyano-1,3-dimethylbenzene);molybdenum(3+)
SMILESC[PH+](C)C1CC([PH+](C)C)CC([PH+](C)C)C1.[C-]#[N+]c1c(C)cccc1C.[C-]#[N+]c1c(C)cccc1C.[C-]#[N+]c1c(C)cccc1C.[Mo+3]
InChIInChI=1S/C12H27P3.3C9H9N.Mo/c1-13(2)10-7-11(14(3)4)9-12(8-10)15(5)6;3*1-7-5-4-6-8(2)9(7)10-3;/h10-12H,7-9H2,1-6H3;3*4-6H,1-2H3;/q;;;;+3/p+3
InChIKeyNUEMHMHSDARUHU-UHFFFAOYSA-Q
MW756.77 g/mol
LogP12.26
Rot. Bonds3

About [3,5-bis(dimethylphosphaniumyl)cyclohexyl]-dimethylphosphanium;tris(2-isocyano-1,3-dimethylbenzene);molybdenum(3+)

[3,5-bis(dimethylphosphaniumyl)cyclohexyl]-dimethylphosphanium;tris(2-isocyano-1,3-dimethylbenzene);molybdenum(3+) (PubChem CID 58239910) has the molecular formula C39H57MoN3P3+6 and a molecular weight of 756.77 g/mol. Its IUPAC name is [3,5-bis(dimethylphosphaniumyl)cyclohexyl]-dimethylphosphanium;tris(2-isocyano-1,3-dimethylbenzene);molybdenum(3+).

Molecular Properties

Compound Name[3,5-bis(dimethylphosphaniumyl)cyclohexyl]-dimethylphosphanium;tris(2-isocyano-1,3-dimethylbenzene);molybdenum(3+)
PubChem CID58239910
Molecular FormulaC39H57MoN3P3+6
Molecular Weight756.77 g/mol
Exact Mass758.28
IUPAC Name[3,5-bis(dimethylphosphaniumyl)cyclohexyl]-dimethylphosphanium;tris(2-isocyano-1,3-dimethylbenzene);molybdenum(3+)
SMILESC[PH+](C)C1CC([PH+](C)C)CC([PH+](C)C)C1.[C-]#[N+]c1c(C)cccc1C.[C-]#[N+]c1c(C)cccc1C.[C-]#[N+]c1c(C)cccc1C.[Mo+3]
InChIInChI=1S/C12H27P3.3C9H9N.Mo/c1-13(2)10-7-11(14(3)4)9-12(8-10)15(5)6;3*1-7-5-4-6-8(2)9(7)10-3;/h10-12H,7-9H2,1-6H3;3*4-6H,1-2H3;/q;;;;+3/p+3
InChIKeyNUEMHMHSDARUHU-UHFFFAOYSA-Q
XLogP12.26
TPSA13.08 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.77
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene
CID 86174859
carbon monoxide;tris(2-isocyano-1,3-dimethylbenzene);1-isocyano-2,6-dimethylcyclohexa-1,3-diene;manganese;hydrobromide
CID 134899012
ethane;5-methyl-2,3-dihydronaphthalene
CID 142971793
5-bromo-2-isocyano-1,3-dimethylbenzene
CID 53429695
2-(isocyanomethyl)-7-methyl-1H-indene
CID 58001403
3-isocyano-4-methyl-1H-pyridin-2-one
CID 171581169
1-isocyano-4-(2-methylphenyl)benzene
CID 20586732
acetylene;1,2-xylene
CID 175515922
aluminum 2,3-dimethylbenzenethiol
CID 19021809
1,2,4,5-tetrakis(2,6-dimethylphenyl)-3,6-dimethylbenzene
CID 176589323
silver 2,6-dimethylbenzenethiolate
CID 101015873
5-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carbaldehyde
CID 105428926

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(dimethylphosphaniumyl)cyclohexyl]-dimethylphosphanium;tris(2-isocyano-1,3-dimethylbenzene);molybdenum(3+)?
The IUPAC name of [3,5-bis(dimethylphosphaniumyl)cyclohexyl]-dimethylphosphanium;tris(2-isocyano-1,3-dimethylbenzene);molybdenum(3+) (CID 58239910) is [3,5-bis(dimethylphosphaniumyl)cyclohexyl]-dimethylphosphanium;tris(2-isocyano-1,3-dimethylbenzene);molybdenum(3+).
What is the SMILES notation for [3,5-bis(dimethylphosphaniumyl)cyclohexyl]-dimethylphosphanium;tris(2-isocyano-1,3-dimethylbenzene);molybdenum(3+)?
The canonical SMILES for [3,5-bis(dimethylphosphaniumyl)cyclohexyl]-dimethylphosphanium;tris(2-isocyano-1,3-dimethylbenzene);molybdenum(3+) is C[PH+](C)C1CC([PH+](C)C)CC([PH+](C)C)C1.[C-]#[N+]c1c(C)cccc1C.[C-]#[N+]c1c(C)cccc1C.[C-]#[N+]c1c(C)cccc1C.[Mo+3].
What is the InChIKey of [3,5-bis(dimethylphosphaniumyl)cyclohexyl]-dimethylphosphanium;tris(2-isocyano-1,3-dimethylbenzene);molybdenum(3+)?
The InChIKey is NUEMHMHSDARUHU-UHFFFAOYSA-Q. The full InChI is InChI=1S/C12H27P3.3C9H9N.Mo/c1-13(2)10-7-11(14(3)4)9-12(8-10)15(5)6;3*1-7-5-4-6-8(2)9(7)10-3;/h10-12H,7-9H2,1-6H3;3*4-6H,1-2H3;/q;;;;+3/p+3.
What are the key properties of [3,5-bis(dimethylphosphaniumyl)cyclohexyl]-dimethylphosphanium;tris(2-isocyano-1,3-dimethylbenzene);molybdenum(3+)?
[3,5-bis(dimethylphosphaniumyl)cyclohexyl]-dimethylphosphanium;tris(2-isocyano-1,3-dimethylbenzene);molybdenum(3+) has a molecular weight of 756.77 g/mol, XLogP of 12.26, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(dimethylphosphaniumyl)cyclohexyl]-dimethylphosphanium;tris(2-isocyano-1,3-dimethylbenzene);molybdenum(3+) is sourced from PubChem (CID 58239910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).