bis(2-phenylpropan-2-yl) 5-[4-(2-phenylpropan-2-ylperoxycarbonyl)benzoyl]cyclohexa-2,4-diene-1,1-dicarboperoxoate

C43H42O10 — CID 139754725

IUPACbis(2-phenylpropan-2-yl) 5-[4-(2-phenylpropan-2-ylperoxycarbonyl)benzoyl]cyclohexa-2,4-diene-1,1-dicarboperoxoate
SMILESCC(C)(OOC(=O)c1ccc(C(=O)C2=CC=CC(C(=O)OOC(C)(C)c3ccccc3)(C(=O)OOC(C)(C)c3ccccc3)C2)cc1)c1ccccc1
InChIInChI=1S/C43H42O10/c1-40(2,33-18-10-7-11-19-33)51-48-37(45)31-26-24-30(25-27-31)36(44)32-17-16-28-43(29-32,38(46)49-52-41(3,4)34-20-12-8-13-21-34)39(47)50-53-42(5,6)35-22-14-9-15-23-35/h7-28H,29H2,1-6H3
InChIKeyTURFXZKFHAWGCB-UHFFFAOYSA-N
MW718.80 g/mol
LogP8.59
Rot. Bonds14

About bis(2-phenylpropan-2-yl) 5-[4-(2-phenylpropan-2-ylperoxycarbonyl)benzoyl]cyclohexa-2,4-diene-1,1-dicarboperoxoate

bis(2-phenylpropan-2-yl) 5-[4-(2-phenylpropan-2-ylperoxycarbonyl)benzoyl]cyclohexa-2,4-diene-1,1-dicarboperoxoate (PubChem CID 139754725) has the molecular formula C43H42O10 and a molecular weight of 718.80 g/mol. Its IUPAC name is bis(2-phenylpropan-2-yl) 5-[4-(2-phenylpropan-2-ylperoxycarbonyl)benzoyl]cyclohexa-2,4-diene-1,1-dicarboperoxoate.

Molecular Properties

Compound Namebis(2-phenylpropan-2-yl) 5-[4-(2-phenylpropan-2-ylperoxycarbonyl)benzoyl]cyclohexa-2,4-diene-1,1-dicarboperoxoate
PubChem CID139754725
Molecular FormulaC43H42O10
Molecular Weight718.80 g/mol
Exact Mass718.28
IUPAC Namebis(2-phenylpropan-2-yl) 5-[4-(2-phenylpropan-2-ylperoxycarbonyl)benzoyl]cyclohexa-2,4-diene-1,1-dicarboperoxoate
SMILESCC(C)(OOC(=O)c1ccc(C(=O)C2=CC=CC(C(=O)OOC(C)(C)c3ccccc3)(C(=O)OOC(C)(C)c3ccccc3)C2)cc1)c1ccccc1
InChIInChI=1S/C43H42O10/c1-40(2,33-18-10-7-11-19-33)51-48-37(45)31-26-24-30(25-27-31)36(44)32-17-16-28-43(29-32,38(46)49-52-41(3,4)34-20-12-8-13-21-34)39(47)50-53-42(5,6)35-22-14-9-15-23-35/h7-28H,29H2,1-6H3
InChIKeyTURFXZKFHAWGCB-UHFFFAOYSA-N
XLogP8.59
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.80
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

butane;2-phenylpropan-2-yl benzenecarboperoxoate
CID 174772868
1-tert-butylperoxycarbonyl-5-(4-tert-butylperoxycarbonylbenzoyl)cyclohexa-2,4-diene-1,2-dicarboxylic acid
CID 21289218
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile
CID 170986993
(2-methylpropan-2-yl)oxy benzenecarboperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174533693
(5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone
CID 163213259
dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 175230851
(1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate
CID 141036052
2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174400461
carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 175134122
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
phenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone
CID 22602192

Frequently Asked Questions

What is the IUPAC name of bis(2-phenylpropan-2-yl) 5-[4-(2-phenylpropan-2-ylperoxycarbonyl)benzoyl]cyclohexa-2,4-diene-1,1-dicarboperoxoate?
The IUPAC name of bis(2-phenylpropan-2-yl) 5-[4-(2-phenylpropan-2-ylperoxycarbonyl)benzoyl]cyclohexa-2,4-diene-1,1-dicarboperoxoate (CID 139754725) is bis(2-phenylpropan-2-yl) 5-[4-(2-phenylpropan-2-ylperoxycarbonyl)benzoyl]cyclohexa-2,4-diene-1,1-dicarboperoxoate.
What is the SMILES notation for bis(2-phenylpropan-2-yl) 5-[4-(2-phenylpropan-2-ylperoxycarbonyl)benzoyl]cyclohexa-2,4-diene-1,1-dicarboperoxoate?
The canonical SMILES for bis(2-phenylpropan-2-yl) 5-[4-(2-phenylpropan-2-ylperoxycarbonyl)benzoyl]cyclohexa-2,4-diene-1,1-dicarboperoxoate is CC(C)(OOC(=O)c1ccc(C(=O)C2=CC=CC(C(=O)OOC(C)(C)c3ccccc3)(C(=O)OOC(C)(C)c3ccccc3)C2)cc1)c1ccccc1.
What is the InChIKey of bis(2-phenylpropan-2-yl) 5-[4-(2-phenylpropan-2-ylperoxycarbonyl)benzoyl]cyclohexa-2,4-diene-1,1-dicarboperoxoate?
The InChIKey is TURFXZKFHAWGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42O10/c1-40(2,33-18-10-7-11-19-33)51-48-37(45)31-26-24-30(25-27-31)36(44)32-17-16-28-43(29-32,38(46)49-52-41(3,4)34-20-12-8-13-21-34)39(47)50-53-42(5,6)35-22-14-9-15-23-35/h7-28H,29H2,1-6H3.
What are the key properties of bis(2-phenylpropan-2-yl) 5-[4-(2-phenylpropan-2-ylperoxycarbonyl)benzoyl]cyclohexa-2,4-diene-1,1-dicarboperoxoate?
bis(2-phenylpropan-2-yl) 5-[4-(2-phenylpropan-2-ylperoxycarbonyl)benzoyl]cyclohexa-2,4-diene-1,1-dicarboperoxoate has a molecular weight of 718.80 g/mol, XLogP of 8.59, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phenylpropan-2-yl) 5-[4-(2-phenylpropan-2-ylperoxycarbonyl)benzoyl]cyclohexa-2,4-diene-1,1-dicarboperoxoate is sourced from PubChem (CID 139754725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).