tris(tert-butyl-(3,5-dimethylphenyl)azanide);but-1-yne;molybdenum(4+)

C40H59MoN3 — CID 134991605

IUPACtris(tert-butyl-(3,5-dimethylphenyl)azanide);but-1-yne;molybdenum(4+)
SMILESCc1cc(C)cc([N-]C(C)(C)C)c1.Cc1cc(C)cc([N-]C(C)(C)C)c1.Cc1cc(C)cc([N-]C(C)(C)C)c1.[C-]#CCC.[Mo+4]
InChIInChI=1S/3C12H18N.C4H5.Mo/c3*1-9-6-10(2)8-11(7-9)13-12(3,4)5;1-3-4-2;/h3*6-8H,1-5H3;3H2,1H3;/q4*-1;+4
InChIKeyZSEBMCDPRZBAHV-UHFFFAOYSA-N
MW677.87 g/mol
LogP13.31
Rot. Bonds3

About tris(tert-butyl-(3,5-dimethylphenyl)azanide);but-1-yne;molybdenum(4+)

tris(tert-butyl-(3,5-dimethylphenyl)azanide);but-1-yne;molybdenum(4+) (PubChem CID 134991605) has the molecular formula C40H59MoN3 and a molecular weight of 677.87 g/mol. Its IUPAC name is tris(tert-butyl-(3,5-dimethylphenyl)azanide);but-1-yne;molybdenum(4+).

Molecular Properties

Compound Nametris(tert-butyl-(3,5-dimethylphenyl)azanide);but-1-yne;molybdenum(4+)
PubChem CID134991605
Molecular FormulaC40H59MoN3
Molecular Weight677.87 g/mol
Exact Mass679.38
IUPAC Nametris(tert-butyl-(3,5-dimethylphenyl)azanide);but-1-yne;molybdenum(4+)
SMILESCc1cc(C)cc([N-]C(C)(C)C)c1.Cc1cc(C)cc([N-]C(C)(C)C)c1.Cc1cc(C)cc([N-]C(C)(C)C)c1.[C-]#CCC.[Mo+4]
InChIInChI=1S/3C12H18N.C4H5.Mo/c3*1-9-6-10(2)8-11(7-9)13-12(3,4)5;1-3-4-2;/h3*6-8H,1-5H3;3H2,1H3;/q4*-1;+4
InChIKeyZSEBMCDPRZBAHV-UHFFFAOYSA-N
XLogP13.31
TPSA42.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.87
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(tert-butyl-(3,5-dimethylphenyl)azanide);but-1-yne;molybdenum(4+)?
The IUPAC name of tris(tert-butyl-(3,5-dimethylphenyl)azanide);but-1-yne;molybdenum(4+) (CID 134991605) is tris(tert-butyl-(3,5-dimethylphenyl)azanide);but-1-yne;molybdenum(4+).
What is the SMILES notation for tris(tert-butyl-(3,5-dimethylphenyl)azanide);but-1-yne;molybdenum(4+)?
The canonical SMILES for tris(tert-butyl-(3,5-dimethylphenyl)azanide);but-1-yne;molybdenum(4+) is Cc1cc(C)cc([N-]C(C)(C)C)c1.Cc1cc(C)cc([N-]C(C)(C)C)c1.Cc1cc(C)cc([N-]C(C)(C)C)c1.[C-]#CCC.[Mo+4].
What is the InChIKey of tris(tert-butyl-(3,5-dimethylphenyl)azanide);but-1-yne;molybdenum(4+)?
The InChIKey is ZSEBMCDPRZBAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H18N.C4H5.Mo/c3*1-9-6-10(2)8-11(7-9)13-12(3,4)5;1-3-4-2;/h3*6-8H,1-5H3;3H2,1H3;/q4*-1;+4.
What are the key properties of tris(tert-butyl-(3,5-dimethylphenyl)azanide);but-1-yne;molybdenum(4+)?
tris(tert-butyl-(3,5-dimethylphenyl)azanide);but-1-yne;molybdenum(4+) has a molecular weight of 677.87 g/mol, XLogP of 13.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tert-butyl-(3,5-dimethylphenyl)azanide);but-1-yne;molybdenum(4+) is sourced from PubChem (CID 134991605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).