1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione

C36H38O2 — CID 102447395

IUPAC1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione
SMILESCC(C)(C)c1ccc(C(=O)C(c2ccccc2)C(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2)cc1
InChIInChI=1S/C36H38O2/c1-35(2,3)29-21-17-27(18-22-29)33(37)31(25-13-9-7-10-14-25)32(26-15-11-8-12-16-26)34(38)28-19-23-30(24-20-28)36(4,5)6/h7-24,31-32H,1-6H3
InChIKeyZUECJSLIUNTEIC-UHFFFAOYSA-N
MW502.70 g/mol
LogP8.91
Rot. Bonds7

About 1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione

1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione (PubChem CID 102447395) has the molecular formula C36H38O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is 1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione.

Molecular Properties

Compound Name1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione
PubChem CID102447395
Molecular FormulaC36H38O2
Molecular Weight502.70 g/mol
Exact Mass502.29
IUPAC Name1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione
SMILESCC(C)(C)c1ccc(C(=O)C(c2ccccc2)C(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2)cc1
InChIInChI=1S/C36H38O2/c1-35(2,3)29-21-17-27(18-22-29)33(37)31(25-13-9-7-10-14-25)32(26-15-11-8-12-16-26)34(38)28-19-23-30(24-20-28)36(4,5)6/h7-24,31-32H,1-6H3
InChIKeyZUECJSLIUNTEIC-UHFFFAOYSA-N
XLogP8.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione
CID 70902431
1-(4-tert-butylphenyl)-2,3-diphenylpropan-1-one
CID 135032816
1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione
CID 134852094
1-(4-tert-butylphenyl)-3-methyl-2-(4-methylphenyl)butan-1-one
CID 4300179
1-(4-tert-butylphenyl)-2-(2-methylphenyl)-2-phenylethanone
CID 3391371
(2R,3R)-1-(4-methylphenyl)-2,3-diphenylpentane-1,4-dione
CID 131847928
3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione
CID 67265752
4-tert-butyl-N-[2-(dimethylamino)-2-phenylethyl]benzamide
CID 45001444
4-tert-butyl-N-(2-phenylpropylideneamino)benzamide
CID 4694795
4-tert-butyl-N'-(2,2-diphenylacetyl)benzohydrazide
CID 3260570
(2S,3R)-3-hydroxy-1,2,3-triphenylpropan-1-one
CID 46221169
2-bromo-1-(4-tert-butylphenyl)propan-1-one
CID 43144127

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione?
The IUPAC name of 1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione (CID 102447395) is 1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione.
What is the SMILES notation for 1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione?
The canonical SMILES for 1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione is CC(C)(C)c1ccc(C(=O)C(c2ccccc2)C(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2)cc1.
What is the InChIKey of 1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione?
The InChIKey is ZUECJSLIUNTEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O2/c1-35(2,3)29-21-17-27(18-22-29)33(37)31(25-13-9-7-10-14-25)32(26-15-11-8-12-16-26)34(38)28-19-23-30(24-20-28)36(4,5)6/h7-24,31-32H,1-6H3.
What are the key properties of 1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione?
1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione has a molecular weight of 502.70 g/mol, XLogP of 8.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione is sourced from PubChem (CID 102447395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).