[3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate

C40H46O4 — CID 89456061

IUPAC[3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate
SMILESCC(C)(C)c1cccc(C(=O)OOC(=O)c2cccc(C(C)(C)C)c2C(C)(C)c2ccccc2)c1C(C)(C)c1ccccc1
InChIInChI=1S/C40H46O4/c1-37(2,3)31-25-17-23-29(33(31)39(7,8)27-19-13-11-14-20-27)35(41)43-44-36(42)30-24-18-26-32(38(4,5)6)34(30)40(9,10)28-21-15-12-16-22-28/h11-26H,1-10H3
InChIKeyKRTKWQXPLYRSRU-UHFFFAOYSA-N
MW590.80 g/mol
LogP9.86
Rot. Bonds6

About [3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate

[3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate (PubChem CID 89456061) has the molecular formula C40H46O4 and a molecular weight of 590.80 g/mol. Its IUPAC name is [3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate.

Molecular Properties

Compound Name[3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate
PubChem CID89456061
Molecular FormulaC40H46O4
Molecular Weight590.80 g/mol
Exact Mass590.34
IUPAC Name[3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate
SMILESCC(C)(C)c1cccc(C(=O)OOC(=O)c2cccc(C(C)(C)C)c2C(C)(C)c2ccccc2)c1C(C)(C)c1ccccc1
InChIInChI=1S/C40H46O4/c1-37(2,3)31-25-17-23-29(33(31)39(7,8)27-19-13-11-14-20-27)35(41)43-44-36(42)30-24-18-26-32(38(4,5)6)34(30)40(9,10)28-21-15-12-16-22-28/h11-26H,1-10H3
InChIKeyKRTKWQXPLYRSRU-UHFFFAOYSA-N
XLogP9.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.80
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,3-ditert-butylbenzoic acid
CID 19875149
propan-2-yl 2-(2-phenylpropan-2-yl)benzoate
CID 175400116
(2-methylbenzoyl)peroxy 3-tert-butyl-2-methylbenzenecarboperoxoate
CID 54074051
[3-methyl-2-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate
CID 18407704
2-tert-butylbenzene-1,3-dicarboperoxoic acid
CID 23043490
[2,3-bis(2-phenylpropan-2-yl)phenyl] 2-hydroxyacetate
CID 174387822
butyl 2-tert-butylbenzenecarboperoxoate
CID 175803768
3-(1,1-diphenylethyl)-2-hydroxybenzoic acid
CID 139751324
1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate
CID 118040126
methyl 2-[3-(2-phenylpropan-2-yl)phenyl]benzoate
CID 91807983
fluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate
CID 174719560
2-phenylpropan-2-ylbenzene
CID 13065

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate?
The IUPAC name of [3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate (CID 89456061) is [3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate.
What is the SMILES notation for [3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate?
The canonical SMILES for [3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate is CC(C)(C)c1cccc(C(=O)OOC(=O)c2cccc(C(C)(C)C)c2C(C)(C)c2ccccc2)c1C(C)(C)c1ccccc1.
What is the InChIKey of [3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate?
The InChIKey is KRTKWQXPLYRSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O4/c1-37(2,3)31-25-17-23-29(33(31)39(7,8)27-19-13-11-14-20-27)35(41)43-44-36(42)30-24-18-26-32(38(4,5)6)34(30)40(9,10)28-21-15-12-16-22-28/h11-26H,1-10H3.
What are the key properties of [3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate?
[3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate has a molecular weight of 590.80 g/mol, XLogP of 9.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate is sourced from PubChem (CID 89456061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).