4-tert-butyl-2-[3-[5-tert-butyl-3-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)-2-hydroxyphenyl]butan-2-yl]-6-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)phenol;hafnium;phenylmethanone

C60H70F2HfO6-2 — CID 153304777

IUPAC4-tert-butyl-2-[3-[5-tert-butyl-3-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)-2-hydroxyphenyl]butan-2-yl]-6-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)phenol;hafnium;phenylmethanone
SMILESCCOc1c(-c2cc(C(C)(C)C)cc(C(C)C(C)c3cc(C(C)(C)C)cc(-c4cc(F)cc(C(C)C)c4OCC)c3O)c2O)cc(F)cc1C(C)C.O=[C-]c1ccccc1.O=[C-]c1ccccc1.[Hf]
InChIInChI=1S/C46H60F2O4.2C7H5O.Hf/c1-15-51-43-33(25(3)4)21-31(47)23-39(43)37-19-29(45(9,10)11)17-35(41(37)49)27(7)28(8)36-18-30(46(12,13)14)20-38(42(36)50)40-24-32(48)22-34(26(5)6)44(40)52-16-2;2*8-6-7-4-2-1-3-5-7;/h17-28,49-50H,15-16H2,1-14H3;2*1-5H;/q;2*-1;
InChIKeyZQMYEQMBDHOCSK-UHFFFAOYSA-N
MW1103.70 g/mol
LogP15.54
Rot. Bonds13

About 4-tert-butyl-2-[3-[5-tert-butyl-3-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)-2-hydroxyphenyl]butan-2-yl]-6-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)phenol;hafnium;phenylmethanone

4-tert-butyl-2-[3-[5-tert-butyl-3-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)-2-hydroxyphenyl]butan-2-yl]-6-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)phenol;hafnium;phenylmethanone (PubChem CID 153304777) has the molecular formula C60H70F2HfO6-2 and a molecular weight of 1103.70 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-[5-tert-butyl-3-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)-2-hydroxyphenyl]butan-2-yl]-6-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)phenol;hafnium;phenylmethanone.

Molecular Properties

Compound Name4-tert-butyl-2-[3-[5-tert-butyl-3-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)-2-hydroxyphenyl]butan-2-yl]-6-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)phenol;hafnium;phenylmethanone
PubChem CID153304777
Molecular FormulaC60H70F2HfO6-2
Molecular Weight1103.70 g/mol
Exact Mass1104.46
IUPAC Name4-tert-butyl-2-[3-[5-tert-butyl-3-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)-2-hydroxyphenyl]butan-2-yl]-6-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)phenol;hafnium;phenylmethanone
SMILESCCOc1c(-c2cc(C(C)(C)C)cc(C(C)C(C)c3cc(C(C)(C)C)cc(-c4cc(F)cc(C(C)C)c4OCC)c3O)c2O)cc(F)cc1C(C)C.O=[C-]c1ccccc1.O=[C-]c1ccccc1.[Hf]
InChIInChI=1S/C46H60F2O4.2C7H5O.Hf/c1-15-51-43-33(25(3)4)21-31(47)23-39(43)37-19-29(45(9,10)11)17-35(41(37)49)27(7)28(8)36-18-30(46(12,13)14)20-38(42(36)50)40-24-32(48)22-34(26(5)6)44(40)52-16-2;2*8-6-7-4-2-1-3-5-7;/h17-28,49-50H,15-16H2,1-14H3;2*1-5H;/q;2*-1;
InChIKeyZQMYEQMBDHOCSK-UHFFFAOYSA-N
XLogP15.54
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.70
LogP ≤ 515.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene
CID 14515043
2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-propan-2-ylphenoxy]propoxy]-5-fluoro-3-propan-2-ylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 140693164
2-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-tert-butyl-6-(2-ethoxy-5-fluoro-3-methylphenyl)phenol
CID 140759565
4-[2-(4-hydroxy-3-phenylphenyl)-5,5-bis(4-hydroxy-3-propan-2-ylphenyl)hexan-2-yl]-2-phenylphenol
CID 135160125
4-tert-butyl-2-propan-2-ylphenol;formaldehyde
CID 174874962
4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene
CID 58049401
[4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate
CID 613069
4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]-2-propan-2-ylphenol;propane
CID 160951068
4-ethoxy-2-(4-fluorophenyl)-6-phenylphenol
CID 132528363
4-tert-butyl-2-[1-[4-[1-(10-tert-butylanthracen-9-yl)ethyl]phenyl]ethyl]-6-phenylphenol
CID 145135713
2-[(2,6-ditert-butylphenyl)iminomethyl]-4-fluoro-6-propan-2-ylphenol
CID 137282686
4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol
CID 122373316

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-[5-tert-butyl-3-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)-2-hydroxyphenyl]butan-2-yl]-6-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)phenol;hafnium;phenylmethanone?
The IUPAC name of 4-tert-butyl-2-[3-[5-tert-butyl-3-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)-2-hydroxyphenyl]butan-2-yl]-6-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)phenol;hafnium;phenylmethanone (CID 153304777) is 4-tert-butyl-2-[3-[5-tert-butyl-3-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)-2-hydroxyphenyl]butan-2-yl]-6-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)phenol;hafnium;phenylmethanone.
What is the SMILES notation for 4-tert-butyl-2-[3-[5-tert-butyl-3-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)-2-hydroxyphenyl]butan-2-yl]-6-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)phenol;hafnium;phenylmethanone?
The canonical SMILES for 4-tert-butyl-2-[3-[5-tert-butyl-3-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)-2-hydroxyphenyl]butan-2-yl]-6-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)phenol;hafnium;phenylmethanone is CCOc1c(-c2cc(C(C)(C)C)cc(C(C)C(C)c3cc(C(C)(C)C)cc(-c4cc(F)cc(C(C)C)c4OCC)c3O)c2O)cc(F)cc1C(C)C.O=[C-]c1ccccc1.O=[C-]c1ccccc1.[Hf].
What is the InChIKey of 4-tert-butyl-2-[3-[5-tert-butyl-3-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)-2-hydroxyphenyl]butan-2-yl]-6-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)phenol;hafnium;phenylmethanone?
The InChIKey is ZQMYEQMBDHOCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60F2O4.2C7H5O.Hf/c1-15-51-43-33(25(3)4)21-31(47)23-39(43)37-19-29(45(9,10)11)17-35(41(37)49)27(7)28(8)36-18-30(46(12,13)14)20-38(42(36)50)40-24-32(48)22-34(26(5)6)44(40)52-16-2;2*8-6-7-4-2-1-3-5-7;/h17-28,49-50H,15-16H2,1-14H3;2*1-5H;/q;2*-1;.
What are the key properties of 4-tert-butyl-2-[3-[5-tert-butyl-3-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)-2-hydroxyphenyl]butan-2-yl]-6-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)phenol;hafnium;phenylmethanone?
4-tert-butyl-2-[3-[5-tert-butyl-3-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)-2-hydroxyphenyl]butan-2-yl]-6-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)phenol;hafnium;phenylmethanone has a molecular weight of 1103.70 g/mol, XLogP of 15.54, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-[5-tert-butyl-3-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)-2-hydroxyphenyl]butan-2-yl]-6-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)phenol;hafnium;phenylmethanone is sourced from PubChem (CID 153304777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).