tris(3-bromo-1-(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;tris(2,5-dimethylpyrrol-1-ide);ethane;bis((2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum)

C132H159Br6Cl2F6Mo2N6O3W-3 — CID 159490511

IUPACtris(3-bromo-1-(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;tris(2,5-dimethylpyrrol-1-ide);ethane;bis((2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum)
SMILESCC.CC.CC.CC(C)(C)C=[W]=Nc1c(Cl)cccc1Cl.CC(C)(C=[Mo]=Nc1ccccc1C(F)(F)F)c1ccccc1.CC(C)(C=[Mo]=Nc1ccccc1C(F)(F)F)c1ccccc1.CC1C(c2c(O)c(Br)cc3c2CCCC3)=C2CCCCC2=CC1Br.CC1C(c2c(O)c(Br)cc3c2CCCC3)=C2CCCCC2=CC1Br.CC1C(c2c(O)c(Br)cc3c2CCCC3)=C2CCCCC2=CC1Br.Cc1ccc(C)[n-]1.Cc1ccc(C)[n-]1.Cc1ccc(C)[n-]1
InChIInChI=1S/3C21H24Br2O.2C10H12.2C7H4F3N.C6H3Cl2N.3C6H8N.C5H10.3C2H6.2Mo.W/c3*1-12-17(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;2*1-10(2,3)9-7-5-4-6-8-9;2*8-7(9,10)5-3-1-2-4-6(5)11;7-4-2-1-3-5(8)6(4)9;3*1-5-3-4-6(2)7-5;1-5(2,3)4;3*1-2;;;/h3*10-12,17,24H,2-9H2,1H3;2*1,4-8H,2-3H3;2*1-4H;1-3H;3*3-4H,1-2H3;1H,2-4H3;3*1-2H3;;;/q;;;;;;;;3*-1;;;;;;;
InChIKeyJZFOUEGXYFDSQN-UHFFFAOYSA-N
MW2917.80 g/mol
LogP42.47
Rot. Bonds10

About tris(3-bromo-1-(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;tris(2,5-dimethylpyrrol-1-ide);ethane;bis((2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum)

tris(3-bromo-1-(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;tris(2,5-dimethylpyrrol-1-ide);ethane;bis((2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum) (PubChem CID 159490511) has the molecular formula C132H159Br6Cl2F6Mo2N6O3W-3 and a molecular weight of 2917.80 g/mol. Its IUPAC name is tris(3-bromo-1-(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;tris(2,5-dimethylpyrrol-1-ide);ethane;bis((2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum).

Molecular Properties

Compound Nametris(3-bromo-1-(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;tris(2,5-dimethylpyrrol-1-ide);ethane;bis((2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum)
PubChem CID159490511
Molecular FormulaC132H159Br6Cl2F6Mo2N6O3W-3
Molecular Weight2917.80 g/mol
Exact Mass2913.45
IUPAC Nametris(3-bromo-1-(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;tris(2,5-dimethylpyrrol-1-ide);ethane;bis((2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum)
SMILESCC.CC.CC.CC(C)(C)C=[W]=Nc1c(Cl)cccc1Cl.CC(C)(C=[Mo]=Nc1ccccc1C(F)(F)F)c1ccccc1.CC(C)(C=[Mo]=Nc1ccccc1C(F)(F)F)c1ccccc1.CC1C(c2c(O)c(Br)cc3c2CCCC3)=C2CCCCC2=CC1Br.CC1C(c2c(O)c(Br)cc3c2CCCC3)=C2CCCCC2=CC1Br.CC1C(c2c(O)c(Br)cc3c2CCCC3)=C2CCCCC2=CC1Br.Cc1ccc(C)[n-]1.Cc1ccc(C)[n-]1.Cc1ccc(C)[n-]1
InChIInChI=1S/3C21H24Br2O.2C10H12.2C7H4F3N.C6H3Cl2N.3C6H8N.C5H10.3C2H6.2Mo.W/c3*1-12-17(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;2*1-10(2,3)9-7-5-4-6-8-9;2*8-7(9,10)5-3-1-2-4-6(5)11;7-4-2-1-3-5(8)6(4)9;3*1-5-3-4-6(2)7-5;1-5(2,3)4;3*1-2;;;/h3*10-12,17,24H,2-9H2,1H3;2*1,4-8H,2-3H3;2*1-4H;1-3H;3*3-4H,1-2H3;1H,2-4H3;3*1-2H3;;;/q;;;;;;;;3*-1;;;;;;;
InChIKeyJZFOUEGXYFDSQN-UHFFFAOYSA-N
XLogP42.47
TPSA140.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms158
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002917.80
LogP ≤ 542.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tris(3-bromo-1-(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;tris(2,5-dimethylpyrrol-1-ide);ethane;bis((2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(3-bromo-1-(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;tris(2,5-dimethylpyrrol-1-ide);ethane;bis((2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum)?
The IUPAC name of tris(3-bromo-1-(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;tris(2,5-dimethylpyrrol-1-ide);ethane;bis((2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum) (CID 159490511) is tris(3-bromo-1-(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;tris(2,5-dimethylpyrrol-1-ide);ethane;bis((2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum).
What is the SMILES notation for tris(3-bromo-1-(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;tris(2,5-dimethylpyrrol-1-ide);ethane;bis((2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum)?
The canonical SMILES for tris(3-bromo-1-(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;tris(2,5-dimethylpyrrol-1-ide);ethane;bis((2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum) is CC.CC.CC.CC(C)(C)C=[W]=Nc1c(Cl)cccc1Cl.CC(C)(C=[Mo]=Nc1ccccc1C(F)(F)F)c1ccccc1.CC(C)(C=[Mo]=Nc1ccccc1C(F)(F)F)c1ccccc1.CC1C(c2c(O)c(Br)cc3c2CCCC3)=C2CCCCC2=CC1Br.CC1C(c2c(O)c(Br)cc3c2CCCC3)=C2CCCCC2=CC1Br.CC1C(c2c(O)c(Br)cc3c2CCCC3)=C2CCCCC2=CC1Br.Cc1ccc(C)[n-]1.Cc1ccc(C)[n-]1.Cc1ccc(C)[n-]1.
What is the InChIKey of tris(3-bromo-1-(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;tris(2,5-dimethylpyrrol-1-ide);ethane;bis((2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum)?
The InChIKey is JZFOUEGXYFDSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H24Br2O.2C10H12.2C7H4F3N.C6H3Cl2N.3C6H8N.C5H10.3C2H6.2Mo.W/c3*1-12-17(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;2*1-10(2,3)9-7-5-4-6-8-9;2*8-7(9,10)5-3-1-2-4-6(5)11;7-4-2-1-3-5(8)6(4)9;3*1-5-3-4-6(2)7-5;1-5(2,3)4;3*1-2;;;/h3*10-12,17,24H,2-9H2,1H3;2*1,4-8H,2-3H3;2*1-4H;1-3H;3*3-4H,1-2H3;1H,2-4H3;3*1-2H3;;;/q;;;;;;;;3*-1;;;;;;;.
What are the key properties of tris(3-bromo-1-(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;tris(2,5-dimethylpyrrol-1-ide);ethane;bis((2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum)?
tris(3-bromo-1-(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;tris(2,5-dimethylpyrrol-1-ide);ethane;bis((2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum) has a molecular weight of 2917.80 g/mol, XLogP of 42.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-bromo-1-(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;tris(2,5-dimethylpyrrol-1-ide);ethane;bis((2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminomolybdenum) is sourced from PubChem (CID 159490511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).