acetylene;bis(2-isocyano-2-methylpropane);bis(2-methylpropane-2-thiolate);molybdenum(4+)

C20H38MoN2S2+2 — CID 6397604

IUPACacetylene;bis(2-isocyano-2-methylpropane);bis(2-methylpropane-2-thiolate);molybdenum(4+)
SMILESC#C.CC(C)(C)[S-].CC(C)(C)[S-].[C-]#[N+]C(C)(C)C.[C-]#[N+]C(C)(C)C.[Mo+4]
InChIInChI=1S/2C5H9N.2C4H10S.C2H2.Mo/c2*1-5(2,3)6-4;2*1-4(2,3)5;1-2;/h2*1-3H3;2*5H,1-3H3;1-2H;/q;;;;;+4/p-2
InChIKeyMNZSPXPWONHHHE-UHFFFAOYSA-L
MW466.61 g/mol
LogP6.32
Rot. Bonds

About acetylene;bis(2-isocyano-2-methylpropane);bis(2-methylpropane-2-thiolate);molybdenum(4+)

acetylene;bis(2-isocyano-2-methylpropane);bis(2-methylpropane-2-thiolate);molybdenum(4+) (PubChem CID 6397604) has the molecular formula C20H38MoN2S2+2 and a molecular weight of 466.61 g/mol. Its IUPAC name is acetylene;bis(2-isocyano-2-methylpropane);bis(2-methylpropane-2-thiolate);molybdenum(4+).

Molecular Properties

Compound Nameacetylene;bis(2-isocyano-2-methylpropane);bis(2-methylpropane-2-thiolate);molybdenum(4+)
PubChem CID6397604
Molecular FormulaC20H38MoN2S2+2
Molecular Weight466.61 g/mol
Exact Mass468.15
IUPAC Nameacetylene;bis(2-isocyano-2-methylpropane);bis(2-methylpropane-2-thiolate);molybdenum(4+)
SMILESC#C.CC(C)(C)[S-].CC(C)(C)[S-].[C-]#[N+]C(C)(C)C.[C-]#[N+]C(C)(C)C.[Mo+4]
InChIInChI=1S/2C5H9N.2C4H10S.C2H2.Mo/c2*1-5(2,3)6-4;2*1-4(2,3)5;1-2;/h2*1-3H3;2*5H,1-3H3;1-2H;/q;;;;;+4/p-2
InChIKeyMNZSPXPWONHHHE-UHFFFAOYSA-L
XLogP6.32
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;bis(2-isocyano-2-methylpropane);bis(2-methylpropane-2-thiolate);molybdenum(4+)?
The IUPAC name of acetylene;bis(2-isocyano-2-methylpropane);bis(2-methylpropane-2-thiolate);molybdenum(4+) (CID 6397604) is acetylene;bis(2-isocyano-2-methylpropane);bis(2-methylpropane-2-thiolate);molybdenum(4+).
What is the SMILES notation for acetylene;bis(2-isocyano-2-methylpropane);bis(2-methylpropane-2-thiolate);molybdenum(4+)?
The canonical SMILES for acetylene;bis(2-isocyano-2-methylpropane);bis(2-methylpropane-2-thiolate);molybdenum(4+) is C#C.CC(C)(C)[S-].CC(C)(C)[S-].[C-]#[N+]C(C)(C)C.[C-]#[N+]C(C)(C)C.[Mo+4].
What is the InChIKey of acetylene;bis(2-isocyano-2-methylpropane);bis(2-methylpropane-2-thiolate);molybdenum(4+)?
The InChIKey is MNZSPXPWONHHHE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H9N.2C4H10S.C2H2.Mo/c2*1-5(2,3)6-4;2*1-4(2,3)5;1-2;/h2*1-3H3;2*5H,1-3H3;1-2H;/q;;;;;+4/p-2.
What are the key properties of acetylene;bis(2-isocyano-2-methylpropane);bis(2-methylpropane-2-thiolate);molybdenum(4+)?
acetylene;bis(2-isocyano-2-methylpropane);bis(2-methylpropane-2-thiolate);molybdenum(4+) has a molecular weight of 466.61 g/mol, XLogP of 6.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;bis(2-isocyano-2-methylpropane);bis(2-methylpropane-2-thiolate);molybdenum(4+) is sourced from PubChem (CID 6397604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).