2,5-dimethylpyrrol-1-ide;4-methyl-2,6-diphenylphenol;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum

C42H40F3MoN2O- — CID 140656844

IUPAC2,5-dimethylpyrrol-1-ide;4-methyl-2,6-diphenylphenol;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum
SMILESCC(C)(C=[Mo]=Nc1ccccc1C(F)(F)F)c1ccccc1.Cc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1.Cc1ccc(C)[n-]1
InChIInChI=1S/C19H16O.C10H12.C7H4F3N.C6H8N.Mo/c1-14-12-17(15-8-4-2-5-9-15)19(20)18(13-14)16-10-6-3-7-11-16;1-10(2,3)9-7-5-4-6-8-9;8-7(9,10)5-3-1-2-4-6(5)11;1-5-3-4-6(2)7-5;/h2-13,20H,1H3;1,4-8H,2-3H3;1-4H;3-4H,1-2H3;/q;;;-1;
InChIKeyHGUSAVICDWKFBC-UHFFFAOYSA-N
MW741.73 g/mol
LogP11.68
Rot. Bonds5

About 2,5-dimethylpyrrol-1-ide;4-methyl-2,6-diphenylphenol;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum

2,5-dimethylpyrrol-1-ide;4-methyl-2,6-diphenylphenol;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum (PubChem CID 140656844) has the molecular formula C42H40F3MoN2O- and a molecular weight of 741.73 g/mol. Its IUPAC name is 2,5-dimethylpyrrol-1-ide;4-methyl-2,6-diphenylphenol;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum.

Molecular Properties

Compound Name2,5-dimethylpyrrol-1-ide;4-methyl-2,6-diphenylphenol;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum
PubChem CID140656844
Molecular FormulaC42H40F3MoN2O-
Molecular Weight741.73 g/mol
Exact Mass743.22
IUPAC Name2,5-dimethylpyrrol-1-ide;4-methyl-2,6-diphenylphenol;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum
SMILESCC(C)(C=[Mo]=Nc1ccccc1C(F)(F)F)c1ccccc1.Cc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1.Cc1ccc(C)[n-]1
InChIInChI=1S/C19H16O.C10H12.C7H4F3N.C6H8N.Mo/c1-14-12-17(15-8-4-2-5-9-15)19(20)18(13-14)16-10-6-3-7-11-16;1-10(2,3)9-7-5-4-6-8-9;8-7(9,10)5-3-1-2-4-6(5)11;1-5-3-4-6(2)7-5;/h2-13,20H,1H3;1,4-8H,2-3H3;1-4H;3-4H,1-2H3;/q;;;-1;
InChIKeyHGUSAVICDWKFBC-UHFFFAOYSA-N
XLogP11.68
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.73
LogP ≤ 511.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[6-(4-Hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]phenol
CID 141068099
2-(2-Hydroxyphenyl)-4-(3-trifluoromethylphenyl)-6-(4-hydroxyphenyl) pyridine
CID 168273247
2,6-Di(2-hydroxyphenyl)-4-(3-trifluoromethylphenyl)pyridine
CID 168286527
(2-{[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl](5-methyl-2H-pyrrol-2-ylidene)methyl}-5-methyl-1H-pyrrolido-kappa^2^N,N')difluoridoboron
CID 139087621
2-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-4-fluorophenol
CID 139108193
18gtu172_ET1_bas
CID 168303074
(2,5-Dimethyl-1H-pyrrol-1-yl)(2,2'',4,4'',6,6''-hexamethyl[1,1':3',1''-terphenyl]-2'-olato)(2-methyl-2-phenylpropylidene)[2,3,4,5,6-pentafluorobenzenaminato(2-)-kappaN],(T-4) molybdenum(VI), paraffin pellets
CID 134951492
Mo(NC6F5)(CHCMe2Ph)(OTTBT)(Cl)(PyrMe2)
CID 137327208
4-[(4-Fluorophenyl)-[9-(4-fluorophenyl)-7-[(4-fluorophenyl)-(4-hydroxy-3,5-dimethylphenyl)methyl]acridin-2-yl]methyl]-2,6-dimethylphenol
CID 22023977
1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum;1-[(3S)-2,3-dimethyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;2,5-dimethylpyrrol-1-ide
CID 58460713
1-Adamantylimino(2,2-dimethylpropylidene)molybdenum;2,5-dimethylpyrrol-1-ide;1-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 58460724
3-Bromo-1-(3-bromo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;2,2-dimethylpropylidene-[2-(trifluoromethyl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide
CID 58460782

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylpyrrol-1-ide;4-methyl-2,6-diphenylphenol;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum?
The IUPAC name of 2,5-dimethylpyrrol-1-ide;4-methyl-2,6-diphenylphenol;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum (CID 140656844) is 2,5-dimethylpyrrol-1-ide;4-methyl-2,6-diphenylphenol;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum.
What is the SMILES notation for 2,5-dimethylpyrrol-1-ide;4-methyl-2,6-diphenylphenol;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum?
The canonical SMILES for 2,5-dimethylpyrrol-1-ide;4-methyl-2,6-diphenylphenol;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum is CC(C)(C=[Mo]=Nc1ccccc1C(F)(F)F)c1ccccc1.Cc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1.Cc1ccc(C)[n-]1.
What is the InChIKey of 2,5-dimethylpyrrol-1-ide;4-methyl-2,6-diphenylphenol;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum?
The InChIKey is HGUSAVICDWKFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O.C10H12.C7H4F3N.C6H8N.Mo/c1-14-12-17(15-8-4-2-5-9-15)19(20)18(13-14)16-10-6-3-7-11-16;1-10(2,3)9-7-5-4-6-8-9;8-7(9,10)5-3-1-2-4-6(5)11;1-5-3-4-6(2)7-5;/h2-13,20H,1H3;1,4-8H,2-3H3;1-4H;3-4H,1-2H3;/q;;;-1;.
What are the key properties of 2,5-dimethylpyrrol-1-ide;4-methyl-2,6-diphenylphenol;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum?
2,5-dimethylpyrrol-1-ide;4-methyl-2,6-diphenylphenol;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum has a molecular weight of 741.73 g/mol, XLogP of 11.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylpyrrol-1-ide;4-methyl-2,6-diphenylphenol;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum is sourced from PubChem (CID 140656844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).