2,6-bis[2,4,6-tri(propan-2-yl)cyclohexyl]phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminotungsten

C59H86F3N2OW- — CID 153288397

IUPAC2,6-bis[2,4,6-tri(propan-2-yl)cyclohexyl]phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminotungsten
SMILESCC(C)(C=[W]=Nc1ccccc1C(F)(F)F)c1ccccc1.CC(C)C1CC(C(C)C)C(c2cccc(C3C(C(C)C)CC(C(C)C)CC3C(C)C)c2O)C(C(C)C)C1.Cc1ccc(C)[n-]1
InChIInChI=1S/C36H62O.C10H12.C7H4F3N.C6H8N.W/c1-20(2)26-16-30(22(5)6)34(31(17-26)23(7)8)28-14-13-15-29(36(28)37)35-32(24(9)10)18-27(21(3)4)19-33(35)25(11)12;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;/h13-15,20-27,30-35,37H,16-19H2,1-12H3;1,4-8H,2-3H3;1-4H;3-4H,1-2H3;/q;;;-1;
InChIKeyACLCYTZWGPUMGU-UHFFFAOYSA-N
MW1080.18 g/mol
LogP17.42
Rot. Bonds11

About 2,6-bis[2,4,6-tri(propan-2-yl)cyclohexyl]phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminotungsten

2,6-bis[2,4,6-tri(propan-2-yl)cyclohexyl]phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminotungsten (PubChem CID 153288397) has the molecular formula C59H86F3N2OW- and a molecular weight of 1080.18 g/mol. Its IUPAC name is 2,6-bis[2,4,6-tri(propan-2-yl)cyclohexyl]phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminotungsten.

Molecular Properties

Compound Name2,6-bis[2,4,6-tri(propan-2-yl)cyclohexyl]phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminotungsten
PubChem CID153288397
Molecular FormulaC59H86F3N2OW-
Molecular Weight1080.18 g/mol
Exact Mass1079.62
IUPAC Name2,6-bis[2,4,6-tri(propan-2-yl)cyclohexyl]phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminotungsten
SMILESCC(C)(C=[W]=Nc1ccccc1C(F)(F)F)c1ccccc1.CC(C)C1CC(C(C)C)C(c2cccc(C3C(C(C)C)CC(C(C)C)CC3C(C)C)c2O)C(C(C)C)C1.Cc1ccc(C)[n-]1
InChIInChI=1S/C36H62O.C10H12.C7H4F3N.C6H8N.W/c1-20(2)26-16-30(22(5)6)34(31(17-26)23(7)8)28-14-13-15-29(36(28)37)35-32(24(9)10)18-27(21(3)4)19-33(35)25(11)12;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;/h13-15,20-27,30-35,37H,16-19H2,1-12H3;1,4-8H,2-3H3;1-4H;3-4H,1-2H3;/q;;;-1;
InChIKeyACLCYTZWGPUMGU-UHFFFAOYSA-N
XLogP17.42
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.18
LogP ≤ 517.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,6-bis[2,4,6-tri(propan-2-yl)cyclohexyl]phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminotungsten with MolForge

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Related Compounds

2,6-Di(2-hydroxyphenyl)-4-(3-trifluoromethylphenyl)pyridine
CID 168286527
2-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-4-fluorophenol
CID 139108193
(TB-5-13)-[2,6-Bis(1-methylethyl)benzenaminato(2-)][2,2'',4,4'',6,6''-hexakis(1-methylethyl)[1,1':3',1''-terphenyl]-2'-olato]-1,3-propanediyl-1H-pyrrol-1-yltungsten
CID 58460813
(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
4-[(4-Fluorophenyl)-[9-(4-fluorophenyl)-7-[(4-fluorophenyl)-(4-hydroxy-3,5-dimethylphenyl)methyl]acridin-2-yl]methyl]-2,6-dimethylphenol
CID 22023977
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-[(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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2,4,6-tri(propan-2-yl)cyclohexyl]phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminotungsten?
The IUPAC name of 2,6-bis[2,4,6-tri(propan-2-yl)cyclohexyl]phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminotungsten (CID 153288397) is 2,6-bis[2,4,6-tri(propan-2-yl)cyclohexyl]phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminotungsten.
What is the SMILES notation for 2,6-bis[2,4,6-tri(propan-2-yl)cyclohexyl]phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminotungsten?
The canonical SMILES for 2,6-bis[2,4,6-tri(propan-2-yl)cyclohexyl]phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminotungsten is CC(C)(C=[W]=Nc1ccccc1C(F)(F)F)c1ccccc1.CC(C)C1CC(C(C)C)C(c2cccc(C3C(C(C)C)CC(C(C)C)CC3C(C)C)c2O)C(C(C)C)C1.Cc1ccc(C)[n-]1.
What is the InChIKey of 2,6-bis[2,4,6-tri(propan-2-yl)cyclohexyl]phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminotungsten?
The InChIKey is ACLCYTZWGPUMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O.C10H12.C7H4F3N.C6H8N.W/c1-20(2)26-16-30(22(5)6)34(31(17-26)23(7)8)28-14-13-15-29(36(28)37)35-32(24(9)10)18-27(21(3)4)19-33(35)25(11)12;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;/h13-15,20-27,30-35,37H,16-19H2,1-12H3;1,4-8H,2-3H3;1-4H;3-4H,1-2H3;/q;;;-1;.
What are the key properties of 2,6-bis[2,4,6-tri(propan-2-yl)cyclohexyl]phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminotungsten?
2,6-bis[2,4,6-tri(propan-2-yl)cyclohexyl]phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminotungsten has a molecular weight of 1080.18 g/mol, XLogP of 17.42, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2,4,6-tri(propan-2-yl)cyclohexyl]phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-[2-(trifluoromethyl)phenyl]iminotungsten is sourced from PubChem (CID 153288397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).