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-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum

C44H46F5MoN2O- — CID 147877810

IUPAC2,5-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-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum
SMILESCC(C)(C=[Mo]=Nc1ccccc1C(F)(F)F)c1ccccc1.Cc1c(F)cc2c(c1-c1c(O)c(F)cc3c1CCCC3)CCCC2.Cc1ccc(C)[n-]1
InChIInChI=1S/C21H22F2O.C10H12.C7H4F3N.C6H8N.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;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;/h10-11,24H,2-9H2,1H3;1,4-8H,2-3H3;1-4H;3-4H,1-2H3;/q;;;-1;
InChIKeyUGQXQSXSFKWSCM-UHFFFAOYSA-N
MW809.80 g/mol
LogP12.05
Rot. Bonds4

About 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-methyl-2-phenylpropylidene)-[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-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum (PubChem CID 147877810) has the molecular formula C44H46F5MoN2O- and a molecular weight of 809.80 g/mol. Its IUPAC name is 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-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum.

Molecular Properties

Compound Name2,5-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-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum
PubChem CID147877810
Molecular FormulaC44H46F5MoN2O-
Molecular Weight809.80 g/mol
Exact Mass811.26
IUPAC Name2,5-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-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum
SMILESCC(C)(C=[Mo]=Nc1ccccc1C(F)(F)F)c1ccccc1.Cc1c(F)cc2c(c1-c1c(O)c(F)cc3c1CCCC3)CCCC2.Cc1ccc(C)[n-]1
InChIInChI=1S/C21H22F2O.C10H12.C7H4F3N.C6H8N.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;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;/h10-11,24H,2-9H2,1H3;1,4-8H,2-3H3;1-4H;3-4H,1-2H3;/q;;;-1;
InChIKeyUGQXQSXSFKWSCM-UHFFFAOYSA-N
XLogP12.05
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.80
LogP ≤ 512.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
CID 138976130
3-Bromo-8-[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
CID 166448970
(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-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
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

Frequently Asked Questions

What is the IUPAC name of 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-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum?
The IUPAC name of 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-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum (CID 147877810) is 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-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum.
What is the SMILES notation for 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-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum?
The canonical SMILES for 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-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum is CC(C)(C=[Mo]=Nc1ccccc1C(F)(F)F)c1ccccc1.Cc1c(F)cc2c(c1-c1c(O)c(F)cc3c1CCCC3)CCCC2.Cc1ccc(C)[n-]1.
What is the InChIKey of 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-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum?
The InChIKey is UGQXQSXSFKWSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O.C10H12.C7H4F3N.C6H8N.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;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;/h10-11,24H,2-9H2,1H3;1,4-8H,2-3H3;1-4H;3-4H,1-2H3;/q;;;-1;.
What are the key properties of 2,5-dimethylpyrrol-1-ide;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?
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-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum has a molecular weight of 809.80 g/mol, XLogP of 12.05, 4 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;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 is sourced from PubChem (CID 147877810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).