2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;carbanide;2,2-dimethylpropylidene(oxo)tungsten;hydrochloride

C42H64ClO2W- — CID 159672909

IUPAC2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;carbanide;2,2-dimethylpropylidene(oxo)tungsten;hydrochloride
SMILESCC(C)(C)C=[W]=O.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.Cl.[CH3-]
InChIInChI=1S/C36H50O.C5H10.CH3.ClH.O.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;1-5(2,3)4;;;;/h13-25,37H,1-12H3;1H,2-4H3;1H3;1H;;/q;;-1;;;
InChIKeyZYTUCOMUYCSTCH-UHFFFAOYSA-N
MW820.26 g/mol
LogP13.60
Rot. Bonds8

About 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;carbanide;2,2-dimethylpropylidene(oxo)tungsten;hydrochloride

2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;carbanide;2,2-dimethylpropylidene(oxo)tungsten;hydrochloride (PubChem CID 159672909) has the molecular formula C42H64ClO2W- and a molecular weight of 820.26 g/mol. Its IUPAC name is 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;carbanide;2,2-dimethylpropylidene(oxo)tungsten;hydrochloride.

Molecular Properties

Compound Name2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;carbanide;2,2-dimethylpropylidene(oxo)tungsten;hydrochloride
PubChem CID159672909
Molecular FormulaC42H64ClO2W-
Molecular Weight820.26 g/mol
Exact Mass819.41
IUPAC Name2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;carbanide;2,2-dimethylpropylidene(oxo)tungsten;hydrochloride
SMILESCC(C)(C)C=[W]=O.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.Cl.[CH3-]
InChIInChI=1S/C36H50O.C5H10.CH3.ClH.O.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;1-5(2,3)4;;;;/h13-25,37H,1-12H3;1H,2-4H3;1H3;1H;;/q;;-1;;;
InChIKeyZYTUCOMUYCSTCH-UHFFFAOYSA-N
XLogP13.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.26
LogP ≤ 513.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-di(propan-2-yl)phenyl]-6-[2,4,6-tri(propan-2-yl)phenyl]phenol;(2-methoxyphenyl)methylidene-oxomolybdenum;trimethylphosphanium;hydrochloride
CID 155643776
(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;(2,6-dimethylphenyl)imino-(2,2-dimethylpropylidene)tungsten;(3,5-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide;tris(2-[4-methyl-2,6-di(propan-2-yl)phenyl]-6-[2,4,6-tri(propan-2-yl)phenyl]phenol);bis(pyrrol-1-ide)
CID 162076601
azane;2,4,6-tri(propan-2-yl)phenol
CID 174814858
4-sulfanyl-3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenol
CID 101134255
tetrakis([2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-diphenylphosphanium);bis(palladium)
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[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-phenyl-propan-2-ylphosphane
CID 139466257
1-[2,4,6-tri(propan-2-yl)phenyl]-9H-carbazole
CID 175005160
[2-(2-aminophenyl)phenyl]-ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid
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CID 166443687
CID 166443687
1,2,3,4-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzene
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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;carbanide;2,2-dimethylpropylidene(oxo)tungsten;hydrochloride?
The IUPAC name of 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;carbanide;2,2-dimethylpropylidene(oxo)tungsten;hydrochloride (CID 159672909) is 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;carbanide;2,2-dimethylpropylidene(oxo)tungsten;hydrochloride.
What is the SMILES notation for 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;carbanide;2,2-dimethylpropylidene(oxo)tungsten;hydrochloride?
The canonical SMILES for 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;carbanide;2,2-dimethylpropylidene(oxo)tungsten;hydrochloride is CC(C)(C)C=[W]=O.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.Cl.[CH3-].
What is the InChIKey of 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;carbanide;2,2-dimethylpropylidene(oxo)tungsten;hydrochloride?
The InChIKey is ZYTUCOMUYCSTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O.C5H10.CH3.ClH.O.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;1-5(2,3)4;;;;/h13-25,37H,1-12H3;1H,2-4H3;1H3;1H;;/q;;-1;;;.
What are the key properties of 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;carbanide;2,2-dimethylpropylidene(oxo)tungsten;hydrochloride?
2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;carbanide;2,2-dimethylpropylidene(oxo)tungsten;hydrochloride has a molecular weight of 820.26 g/mol, XLogP of 13.60, 8 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)phenyl]phenol;carbanide;2,2-dimethylpropylidene(oxo)tungsten;hydrochloride is sourced from PubChem (CID 159672909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).