tris(tert-butyl-(3,5-dimethylphenyl)azanide);molybdenum(4+);isocyanate

C37H54MoN4O — CID 139163277

IUPACtris(tert-butyl-(3,5-dimethylphenyl)azanide);molybdenum(4+);isocyanate
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.[Mo+4].[N-]=C=O
InChIInChI=1S/3C12H18N.CNO.Mo/c3*1-9-6-10(2)8-11(7-9)13-12(3,4)5;2-1-3;/h3*6-8H,1-5H3;;/q4*-1;+4
InChIKeyBXGAKQDDUBOFHC-UHFFFAOYSA-N
MW666.81 g/mol
LogP12.21
Rot. Bonds3

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

tris(tert-butyl-(3,5-dimethylphenyl)azanide);molybdenum(4+);isocyanate (PubChem CID 139163277) has the molecular formula C37H54MoN4O and a molecular weight of 666.81 g/mol. Its IUPAC name is tris(tert-butyl-(3,5-dimethylphenyl)azanide);molybdenum(4+);isocyanate.

Molecular Properties

Compound Nametris(tert-butyl-(3,5-dimethylphenyl)azanide);molybdenum(4+);isocyanate
PubChem CID139163277
Molecular FormulaC37H54MoN4O
Molecular Weight666.81 g/mol
Exact Mass668.34
IUPAC Nametris(tert-butyl-(3,5-dimethylphenyl)azanide);molybdenum(4+);isocyanate
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.[Mo+4].[N-]=C=O
InChIInChI=1S/3C12H18N.CNO.Mo/c3*1-9-6-10(2)8-11(7-9)13-12(3,4)5;2-1-3;/h3*6-8H,1-5H3;;/q4*-1;+4
InChIKeyBXGAKQDDUBOFHC-UHFFFAOYSA-N
XLogP12.21
TPSA81.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.81
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(tert-butyl-(3,5-dimethylphenyl)azanide);molybdenum(4+);isocyanate?
The IUPAC name of tris(tert-butyl-(3,5-dimethylphenyl)azanide);molybdenum(4+);isocyanate (CID 139163277) is tris(tert-butyl-(3,5-dimethylphenyl)azanide);molybdenum(4+);isocyanate.
What is the SMILES notation for tris(tert-butyl-(3,5-dimethylphenyl)azanide);molybdenum(4+);isocyanate?
The canonical SMILES for tris(tert-butyl-(3,5-dimethylphenyl)azanide);molybdenum(4+);isocyanate 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.[Mo+4].[N-]=C=O.
What is the InChIKey of tris(tert-butyl-(3,5-dimethylphenyl)azanide);molybdenum(4+);isocyanate?
The InChIKey is BXGAKQDDUBOFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H18N.CNO.Mo/c3*1-9-6-10(2)8-11(7-9)13-12(3,4)5;2-1-3;/h3*6-8H,1-5H3;;/q4*-1;+4.
What are the key properties of tris(tert-butyl-(3,5-dimethylphenyl)azanide);molybdenum(4+);isocyanate?
tris(tert-butyl-(3,5-dimethylphenyl)azanide);molybdenum(4+);isocyanate has a molecular weight of 666.81 g/mol, XLogP of 12.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tert-butyl-(3,5-dimethylphenyl)azanide);molybdenum(4+);isocyanate is sourced from PubChem (CID 139163277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).