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

C39H44Br2F3MoN2O- — CID 58460782

IUPAC3-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
SMILESCC(C)(C)C=[Mo]=Nc1ccccc1C(F)(F)F.Cc1c(Br)cc2c(c1-c1c(O)c(Br)cc3c1CCCC3)CCCC2.Cc1ccc(C)[n-]1
InChIInChI=1S/C21H22Br2O.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;;
InChIKeyOXDRQNXOHITWFV-UHFFFAOYSA-N
MW869.54 g/mol
LogP12.36
Rot. Bonds2

About 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

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 (PubChem CID 58460782) has the molecular formula C39H44Br2F3MoN2O- and a molecular weight of 869.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID58460782
Molecular FormulaC39H44Br2F3MoN2O-
Molecular Weight869.54 g/mol
Exact Mass869.08
IUPAC Name3-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
SMILESCC(C)(C)C=[Mo]=Nc1ccccc1C(F)(F)F.Cc1c(Br)cc2c(c1-c1c(O)c(Br)cc3c1CCCC3)CCCC2.Cc1ccc(C)[n-]1
InChIInChI=1S/C21H22Br2O.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;;
InChIKeyOXDRQNXOHITWFV-UHFFFAOYSA-N
XLogP12.36
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.54
LogP ≤ 512.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C=[Mo]=Nc1ccccc1C(F)(F)F.Cc1c(Br)cc2c(c1-c1c(O)c(Br)cc3c1CCCC3)CCCC2.Cc1ccc(C)[n-]1.
What is the InChIKey of 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?
The InChIKey is OXDRQNXOHITWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2O.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 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?
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 has a molecular weight of 869.54 g/mol, XLogP of 12.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58460782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).