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

C49H62F3MoN2O- — CID 58460713

IUPAC1-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
SMILESCC(C)(C=[Mo]=NC12CC3CC(CC(C3)C1)C2)c1ccccc1.CC1C(c2c(O)c(C(F)(F)F)cc3c2CCCC3)=C2CCCCC2=C[C@@H]1C.Cc1ccc(C)[n-]1
InChIInChI=1S/C23H27F3O.C10H15N.C10H12.C6H8N.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;1-10(2,3)9-7-5-4-6-8-9;1-5-3-4-6(2)7-5;/h11-14,27H,3-10H2,1-2H3;7-9H,1-6H2;1,4-8H,2-3H3;3-4H,1-2H3;/q;;;-1;/t13-,14?;;;;/m0..../s1
InChIKeyRMJLDXUVMLXSNB-FPLHLWOLSA-N
MW847.98 g/mol
LogP13.09
Rot. Bonds4

About 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

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 (PubChem CID 58460713) has the molecular formula C49H62F3MoN2O- and a molecular weight of 847.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID58460713
Molecular FormulaC49H62F3MoN2O-
Molecular Weight847.98 g/mol
Exact Mass849.39
IUPAC Name1-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
SMILESCC(C)(C=[Mo]=NC12CC3CC(CC(C3)C1)C2)c1ccccc1.CC1C(c2c(O)c(C(F)(F)F)cc3c2CCCC3)=C2CCCCC2=C[C@@H]1C.Cc1ccc(C)[n-]1
InChIInChI=1S/C23H27F3O.C10H15N.C10H12.C6H8N.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;1-10(2,3)9-7-5-4-6-8-9;1-5-3-4-6(2)7-5;/h11-14,27H,3-10H2,1-2H3;7-9H,1-6H2;1,4-8H,2-3H3;3-4H,1-2H3;/q;;;-1;/t13-,14?;;;;/m0..../s1
InChIKeyRMJLDXUVMLXSNB-FPLHLWOLSA-N
XLogP13.09
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.98
LogP ≤ 513.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

(1S,13R)-1,12,12-trimethyl-17-propan-2-yl-6-(trifluoromethyl)-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 71461988
(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(2,2-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
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
2,4-Ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+)
CID 58587478
2,4-Ditert-butyl-6-[6-[3-fluoro-5-(trifluoromethyl)benzene-2-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;titanium(3+)
CID 58587480
2,4-Ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;titanium(3+)
CID 58587482
2,4-Ditert-butyl-6-[6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+)
CID 58594634

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C=[Mo]=NC12CC3CC(CC(C3)C1)C2)c1ccccc1.CC1C(c2c(O)c(C(F)(F)F)cc3c2CCCC3)=C2CCCCC2=C[C@@H]1C.Cc1ccc(C)[n-]1.
What is the InChIKey of 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?
The InChIKey is RMJLDXUVMLXSNB-FPLHLWOLSA-N. The full InChI is InChI=1S/C23H27F3O.C10H15N.C10H12.C6H8N.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;1-10(2,3)9-7-5-4-6-8-9;1-5-3-4-6(2)7-5;/h11-14,27H,3-10H2,1-2H3;7-9H,1-6H2;1,4-8H,2-3H3;3-4H,1-2H3;/q;;;-1;/t13-,14?;;;;/m0..../s1.
What are the key properties of 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?
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 has a molecular weight of 847.98 g/mol, XLogP of 13.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58460713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).