(2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum;bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol)

C26H29F12MoNO2 — CID 10996131

IUPAC(2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum;bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol)
SMILESCC(O)(C(F)(F)F)C(F)(F)F.CC(O)(C(F)(F)F)C(F)(F)F.Cc1cccc(C)c1N=[Mo]=CC(C)(C)c1ccccc1
InChIInChI=1S/C10H12.C8H9N.2C4H4F6O.Mo/c1-10(2,3)9-7-5-4-6-8-9;1-6-4-3-5-7(2)8(6)9;2*1-2(11,3(5,6)7)4(8,9)10;/h1,4-8H,2-3H3;3-5H,1-2H3;2*11H,1H3;
InChIKeyVMDRKZKCXUMWBR-UHFFFAOYSA-N
MW711.44 g/mol
LogP8.71
Rot. Bonds3

About (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum;bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol)

(2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum;bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol) (PubChem CID 10996131) has the molecular formula C26H29F12MoNO2 and a molecular weight of 711.44 g/mol. Its IUPAC name is (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum;bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol).

Molecular Properties

Compound Name(2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum;bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol)
PubChem CID10996131
Molecular FormulaC26H29F12MoNO2
Molecular Weight711.44 g/mol
Exact Mass713.11
IUPAC Name(2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum;bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol)
SMILESCC(O)(C(F)(F)F)C(F)(F)F.CC(O)(C(F)(F)F)C(F)(F)F.Cc1cccc(C)c1N=[Mo]=CC(C)(C)c1ccccc1
InChIInChI=1S/C10H12.C8H9N.2C4H4F6O.Mo/c1-10(2,3)9-7-5-4-6-8-9;1-6-4-3-5-7(2)8(6)9;2*1-2(11,3(5,6)7)4(8,9)10;/h1,4-8H,2-3H3;3-5H,1-2H3;2*11H,1H3;
InChIKeyVMDRKZKCXUMWBR-UHFFFAOYSA-N
XLogP8.71
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.44
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum
CID 10996132
bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol);(2-methyl-2-phenylpropylidene)-(2-methyl-6-propylphenyl)iminomolybdenum;2-pyridin-2-ylpyridine
CID 178129974
[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;1,1,1,3,3,3-hexafluoro-2-[[(1R,2R)-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl]methyl]propan-2-ol
CID 11083392
[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;1,1,1,3,3,3-hexafluoro-2-[[(2R)-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl]methyl]propan-2-ol
CID 59641353
[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;2-methylpropan-2-amine;bis(2,3,4,5,6-pentafluorophenol)
CID 10952944
1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol;1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-ol
CID 157119135
2,5-dimethyl-1H-pyrrole;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;2,3,5,6-tetraphenylphenol
CID 171991239
2,6-diphenylphenol;tris([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum);2-methoxy-6-methylphenol;4-methyl-2,6-diphenylphenol;2-methylpropan-2-ol;quinolin-8-ol;1,1,1-trifluoro-2-methylpropan-2-ol
CID 161075571
[2-chloro-6-(trifluoromethyl)phenyl]imino-(2,2-dimethylpropylidene)molybdenum;(2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum;tris(2,5-dimethylpyrrol-1-ide);tris(3-fluoro-1-(3-fluoro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol);(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum
CID 158251001
1,1-difluoroethene;1-(2,2-difluoroethenoxy)butane;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;1-ethenoxybutane;methane;2-methylpropan-2-ol;1,1,2,2-tetrafluoroethene;1,1,1-trifluoro-2-methylpropan-2-ol
CID 159474985
(2R)-2,5-dimethyl-2,3-dihydropyrrol-1-ide;2,5-dimethylpyrrol-1-ide;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;bis([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten);8-(8-methylnaphthalen-1-yl)naphthalen-1-ol;2-methylpropan-2-ol;bis(1,1,1-trifluoro-2-methylpropan-2-ol)
CID 158996686
(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)molybdenum;tetrakis(3-fluoro-1-(3-fluoro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol);(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum
CID 158261122

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum;bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol)?
The IUPAC name of (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum;bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol) (CID 10996131) is (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum;bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol).
What is the SMILES notation for (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum;bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol)?
The canonical SMILES for (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum;bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol) is CC(O)(C(F)(F)F)C(F)(F)F.CC(O)(C(F)(F)F)C(F)(F)F.Cc1cccc(C)c1N=[Mo]=CC(C)(C)c1ccccc1.
What is the InChIKey of (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum;bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol)?
The InChIKey is VMDRKZKCXUMWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C8H9N.2C4H4F6O.Mo/c1-10(2,3)9-7-5-4-6-8-9;1-6-4-3-5-7(2)8(6)9;2*1-2(11,3(5,6)7)4(8,9)10;/h1,4-8H,2-3H3;3-5H,1-2H3;2*11H,1H3;.
What are the key properties of (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum;bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol)?
(2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum;bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol) has a molecular weight of 711.44 g/mol, XLogP of 8.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum;bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol) is sourced from PubChem (CID 10996131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).