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

C44H58F3MoN2O- — CID 58460724

IUPAC1-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
SMILESCC(C)(C)C=[Mo]=NC12CC3CC(CC(C3)C1)C2.Cc1cc2c(c(-c3c(O)c(C(F)(F)F)cc4c3CCCC4)c1C)CCCC2.Cc1ccc(C)[n-]1
InChIInChI=1S/C23H25F3O.C10H15N.C6H8N.C5H10.Mo/c1-13-11-15-7-3-5-9-17(15)20(14(13)2)21-18-10-6-4-8-16(18)12-19(22(21)27)23(24,25)26;11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-5-3-4-6(2)7-5;1-5(2,3)4;/h11-12,27H,3-10H2,1-2H3;7-9H,1-6H2;3-4H,1-2H3;1H,2-4H3;/q;;-1;;
InChIKeyKYLATGAJEREFGK-UHFFFAOYSA-N
MW783.89 g/mol
LogP11.78
Rot. Bonds2

About 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

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 (PubChem CID 58460724) has the molecular formula C44H58F3MoN2O- and a molecular weight of 783.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID58460724
Molecular FormulaC44H58F3MoN2O-
Molecular Weight783.89 g/mol
Exact Mass785.36
IUPAC Name1-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
SMILESCC(C)(C)C=[Mo]=NC12CC3CC(CC(C3)C1)C2.Cc1cc2c(c(-c3c(O)c(C(F)(F)F)cc4c3CCCC4)c1C)CCCC2.Cc1ccc(C)[n-]1
InChIInChI=1S/C23H25F3O.C10H15N.C6H8N.C5H10.Mo/c1-13-11-15-7-3-5-9-17(15)20(14(13)2)21-18-10-6-4-8-16(18)12-19(22(21)27)23(24,25)26;11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-5-3-4-6(2)7-5;1-5(2,3)4;/h11-12,27H,3-10H2,1-2H3;7-9H,1-6H2;3-4H,1-2H3;1H,2-4H3;/q;;-1;;
InChIKeyKYLATGAJEREFGK-UHFFFAOYSA-N
XLogP11.78
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.89
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

(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
6-{5-phenyl-1-[4-(trifluoromethyl)benzyl]-1H-pyrrol-2-yl}-2-naphthol
CID 18439034
1,3-Difluoro-6-(6-fluoro-5-hexyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22118079
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
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
1,3,5,5-tetrafluoro-6-(6-fluoro-5-hexylpyridin-2-yl)-7,8-dihydro-6H-naphthalen-2-ol
CID 70231837
4-Fluoro-2-[6-naphthalen-2-yl-4-(4-phenylphenyl)-2-pyridinyl]phenol
CID 135528940
2-[4-(3,4-Difluoro-phenyl)-6-naphthalen-2-yl-pyridin-2-yl]-phenol
CID 135544070
1,3-Difluoro-6-(6-fluoro-5-hexyl-2-pyridinyl)naphthalen-2-ol
CID 135618705
4-Fluoro-2-[6-naphthalen-2-yl-3-(4-phenylphenyl)-2-pyridinyl]phenol
CID 136045560

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C=[Mo]=NC12CC3CC(CC(C3)C1)C2.Cc1cc2c(c(-c3c(O)c(C(F)(F)F)cc4c3CCCC4)c1C)CCCC2.Cc1ccc(C)[n-]1.
What is the InChIKey of 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?
The InChIKey is KYLATGAJEREFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O.C10H15N.C6H8N.C5H10.Mo/c1-13-11-15-7-3-5-9-17(15)20(14(13)2)21-18-10-6-4-8-16(18)12-19(22(21)27)23(24,25)26;11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-5-3-4-6(2)7-5;1-5(2,3)4;/h11-12,27H,3-10H2,1-2H3;7-9H,1-6H2;3-4H,1-2H3;1H,2-4H3;/q;;-1;;.
What are the key properties of 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?
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 has a molecular weight of 783.89 g/mol, XLogP of 11.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58460724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).