2,2-dimethylpropylidene-[2-(trifluoromethyl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;3-fluoro-1-(3-fluoro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol

C39H44F5MoN2O- — CID 153133772

IUPAC2,2-dimethylpropylidene-[2-(trifluoromethyl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;3-fluoro-1-(3-fluoro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCC(C)(C)C=[Mo]=Nc1ccccc1C(F)(F)F.Cc1c(F)cc2c(c1-c1c(O)c(F)cc3c1CCCC3)CCCC2.Cc1ccc(C)[n-]1
InChIInChI=1S/C21H22F2O.C7H4F3N.C6H8N.C5H10.Mo/c1-12-17(22)10-13-6-2-4-8-15(13)19(12)20-16-9-5-3-7-14(16)11-18(23)21(20)24;8-7(9,10)5-3-1-2-4-6(5)11;1-5-3-4-6(2)7-5;1-5(2,3)4;/h10-11,24H,2-9H2,1H3;1-4H;3-4H,1-2H3;1H,2-4H3;/q;;-1;;
InChIKeyMPCWSNZEDGYEPM-UHFFFAOYSA-N
MW747.72 g/mol
LogP11.12
Rot. Bonds2

About 2,2-dimethylpropylidene-[2-(trifluoromethyl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;3-fluoro-1-(3-fluoro-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;3-fluoro-1-(3-fluoro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 153133772) has the molecular formula C39H44F5MoN2O- and a molecular weight of 747.72 g/mol. Its IUPAC name is 2,2-dimethylpropylidene-[2-(trifluoromethyl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;3-fluoro-1-(3-fluoro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name2,2-dimethylpropylidene-[2-(trifluoromethyl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;3-fluoro-1-(3-fluoro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID153133772
Molecular FormulaC39H44F5MoN2O-
Molecular Weight747.72 g/mol
Exact Mass749.24
IUPAC Name2,2-dimethylpropylidene-[2-(trifluoromethyl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;3-fluoro-1-(3-fluoro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCC(C)(C)C=[Mo]=Nc1ccccc1C(F)(F)F.Cc1c(F)cc2c(c1-c1c(O)c(F)cc3c1CCCC3)CCCC2.Cc1ccc(C)[n-]1
InChIInChI=1S/C21H22F2O.C7H4F3N.C6H8N.C5H10.Mo/c1-12-17(22)10-13-6-2-4-8-15(13)19(12)20-16-9-5-3-7-14(16)11-18(23)21(20)24;8-7(9,10)5-3-1-2-4-6(5)11;1-5-3-4-6(2)7-5;1-5(2,3)4;/h10-11,24H,2-9H2,1H3;1-4H;3-4H,1-2H3;1H,2-4H3;/q;;-1;;
InChIKeyMPCWSNZEDGYEPM-UHFFFAOYSA-N
XLogP11.12
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.72
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,2-dimethylpropylidene-[2-(trifluoromethyl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;3-fluoro-1-(3-fluoro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol with MolForge

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Related Compounds

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CID 71461988
(1S,13R)-6-fluoro-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol
CID 71451253
3-Bromo-1-[3-bromo-2-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum
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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
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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
3-bromo-1-[(3S)-3-bromo-2-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum
CID 58460802

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropylidene-[2-(trifluoromethyl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;3-fluoro-1-(3-fluoro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 2,2-dimethylpropylidene-[2-(trifluoromethyl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;3-fluoro-1-(3-fluoro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol (CID 153133772) is 2,2-dimethylpropylidene-[2-(trifluoromethyl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;3-fluoro-1-(3-fluoro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 2,2-dimethylpropylidene-[2-(trifluoromethyl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;3-fluoro-1-(3-fluoro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 2,2-dimethylpropylidene-[2-(trifluoromethyl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;3-fluoro-1-(3-fluoro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol is CC(C)(C)C=[Mo]=Nc1ccccc1C(F)(F)F.Cc1c(F)cc2c(c1-c1c(O)c(F)cc3c1CCCC3)CCCC2.Cc1ccc(C)[n-]1.
What is the InChIKey of 2,2-dimethylpropylidene-[2-(trifluoromethyl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;3-fluoro-1-(3-fluoro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is MPCWSNZEDGYEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O.C7H4F3N.C6H8N.C5H10.Mo/c1-12-17(22)10-13-6-2-4-8-15(13)19(12)20-16-9-5-3-7-14(16)11-18(23)21(20)24;8-7(9,10)5-3-1-2-4-6(5)11;1-5-3-4-6(2)7-5;1-5(2,3)4;/h10-11,24H,2-9H2,1H3;1-4H;3-4H,1-2H3;1H,2-4H3;/q;;-1;;.
What are the key properties of 2,2-dimethylpropylidene-[2-(trifluoromethyl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;3-fluoro-1-(3-fluoro-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;3-fluoro-1-(3-fluoro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 747.72 g/mol, XLogP of 11.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropylidene-[2-(trifluoromethyl)phenyl]iminomolybdenum;2,5-dimethylpyrrol-1-ide;3-fluoro-1-(3-fluoro-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 153133772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).