benzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one

C60H68O7S — CID 157450957

IUPACbenzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one
SMILESCC.CC.CC.CC.CC(C)(C)C(=O)c1ccccc1.Cc1ccc2sc3ccccc3c(=O)c2c1.O=C(OOC(=O)c1ccccc1)c1ccccc1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O4.C14H10OS.C13H10O.C11H14O.4C2H6/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-11(2,3)10(12)9-7-5-4-6-8-9;4*1-2/h1-10H;2-8H,1H3;1-10H;4-8H,1-3H3;4*1-2H3
InChIKeyBSUIVXKZXOBRIT-UHFFFAOYSA-N
MW933.26 g/mol
LogP16.28
Rot. Bonds5

About benzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one

benzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one (PubChem CID 157450957) has the molecular formula C60H68O7S and a molecular weight of 933.26 g/mol. Its IUPAC name is benzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one.

Molecular Properties

Compound Namebenzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one
PubChem CID157450957
Molecular FormulaC60H68O7S
Molecular Weight933.26 g/mol
Exact Mass932.47
IUPAC Namebenzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one
SMILESCC.CC.CC.CC.CC(C)(C)C(=O)c1ccccc1.Cc1ccc2sc3ccccc3c(=O)c2c1.O=C(OOC(=O)c1ccccc1)c1ccccc1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O4.C14H10OS.C13H10O.C11H14O.4C2H6/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-11(2,3)10(12)9-7-5-4-6-8-9;4*1-2/h1-10H;2-8H,1H3;1-10H;4-8H,1-3H3;4*1-2H3
InChIKeyBSUIVXKZXOBRIT-UHFFFAOYSA-N
XLogP16.28
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.26
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

diphenylmethanone;2-propan-2-ylthioxanthen-9-one
CID 158949201
7-methyl-9-oxothioxanthene-3-carboxylic acid chloride
CID 86587294
(3,4-dimethylphenyl)-phenylmethanone;2-propan-2-ylthioxanthen-9-one
CID 174968120
2-tert-butylthioxanthen-9-one
CID 15593710
(9-oxothioxanthen-2-yl) 2-bromoacetate
CID 118069117
2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
CID 143687369
7-methyl-9-oxothioxanthene-3-carboxamide
CID 10730685
3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
2-ethoxythioxanthen-9-one
CID 14150410
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
2-chlorothioxanthen-9-one;methyl 2-oxo-2-phenylacetate
CID 174970680
(9-oxothioxanthen-3-yl) acetate
CID 147267913

Frequently Asked Questions

What is the IUPAC name of benzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one?
The IUPAC name of benzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one (CID 157450957) is benzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one.
What is the SMILES notation for benzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one?
The canonical SMILES for benzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one is CC.CC.CC.CC.CC(C)(C)C(=O)c1ccccc1.Cc1ccc2sc3ccccc3c(=O)c2c1.O=C(OOC(=O)c1ccccc1)c1ccccc1.O=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one?
The InChIKey is BSUIVXKZXOBRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4.C14H10OS.C13H10O.C11H14O.4C2H6/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-11(2,3)10(12)9-7-5-4-6-8-9;4*1-2/h1-10H;2-8H,1H3;1-10H;4-8H,1-3H3;4*1-2H3.
What are the key properties of benzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one?
benzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one has a molecular weight of 933.26 g/mol, XLogP of 16.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one is sourced from PubChem (CID 157450957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).