3-bromo-1-[(3S)-3-bromo-2-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide

C38H45Br2Cl2N2OW- — CID 58460776

IUPAC3-bromo-1-[(3S)-3-bromo-2-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide
SMILESCC(C)(C)C=[W]=Nc1c(Cl)cccc1Cl.CC1C(c2c(O)c(Br)cc3c2CCCC3)=C2CCCCC2=C[C@@H]1Br.Cc1ccc(C)[n-]1
InChIInChI=1S/C21H24Br2O.C6H3Cl2N.C6H8N.C5H10.W/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;7-4-2-1-3-5(8)6(4)9;1-5-3-4-6(2)7-5;1-5(2,3)4;/h10-12,17,24H,2-9H2,1H3;1-3H;3-4H,1-2H3;1H,2-4H3;/q;;-1;;/t12?,17-;;;;/m0..../s1
InChIKeyRWKATOJJFWKIEE-CGQMCSCXSA-N
MW960.34 g/mol
LogP12.70
Rot. Bonds2

About 3-bromo-1-[(3S)-3-bromo-2-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide

3-bromo-1-[(3S)-3-bromo-2-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide (PubChem CID 58460776) has the molecular formula C38H45Br2Cl2N2OW- and a molecular weight of 960.34 g/mol. Its IUPAC name is 3-bromo-1-[(3S)-3-bromo-2-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide.

Molecular Properties

Compound Name3-bromo-1-[(3S)-3-bromo-2-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide
PubChem CID58460776
Molecular FormulaC38H45Br2Cl2N2OW-
Molecular Weight960.34 g/mol
Exact Mass957.08
IUPAC Name3-bromo-1-[(3S)-3-bromo-2-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide
SMILESCC(C)(C)C=[W]=Nc1c(Cl)cccc1Cl.CC1C(c2c(O)c(Br)cc3c2CCCC3)=C2CCCCC2=C[C@@H]1Br.Cc1ccc(C)[n-]1
InChIInChI=1S/C21H24Br2O.C6H3Cl2N.C6H8N.C5H10.W/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;7-4-2-1-3-5(8)6(4)9;1-5-3-4-6(2)7-5;1-5(2,3)4;/h10-12,17,24H,2-9H2,1H3;1-3H;3-4H,1-2H3;1H,2-4H3;/q;;-1;;/t12?,17-;;;;/m0..../s1
InChIKeyRWKATOJJFWKIEE-CGQMCSCXSA-N
XLogP12.70
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.34
LogP ≤ 512.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(3S)-3-bromo-2-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide?
The IUPAC name of 3-bromo-1-[(3S)-3-bromo-2-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide (CID 58460776) is 3-bromo-1-[(3S)-3-bromo-2-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide.
What is the SMILES notation for 3-bromo-1-[(3S)-3-bromo-2-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide?
The canonical SMILES for 3-bromo-1-[(3S)-3-bromo-2-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide is CC(C)(C)C=[W]=Nc1c(Cl)cccc1Cl.CC1C(c2c(O)c(Br)cc3c2CCCC3)=C2CCCCC2=C[C@@H]1Br.Cc1ccc(C)[n-]1.
What is the InChIKey of 3-bromo-1-[(3S)-3-bromo-2-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide?
The InChIKey is RWKATOJJFWKIEE-CGQMCSCXSA-N. The full InChI is InChI=1S/C21H24Br2O.C6H3Cl2N.C6H8N.C5H10.W/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;7-4-2-1-3-5(8)6(4)9;1-5-3-4-6(2)7-5;1-5(2,3)4;/h10-12,17,24H,2-9H2,1H3;1-3H;3-4H,1-2H3;1H,2-4H3;/q;;-1;;/t12?,17-;;;;/m0..../s1.
What are the key properties of 3-bromo-1-[(3S)-3-bromo-2-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide?
3-bromo-1-[(3S)-3-bromo-2-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide has a molecular weight of 960.34 g/mol, XLogP of 12.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(3S)-3-bromo-2-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide is sourced from PubChem (CID 58460776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).