tert-butyl 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzenecarboperoxoate

C24H16I4O6 — CID 100919714

IUPACtert-butyl 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12
InChIInChI=1S/C24H16I4O6/c1-24(2,3)34-33-23(31)11-7-5-4-6-10(11)16-12-8-14(25)19(29)17(27)21(12)32-22-13(16)9-15(26)20(30)18(22)28/h4-9,29H,1-3H3
InChIKeyRMSHHKIHNPRQOZ-UHFFFAOYSA-N
MW908.00 g/mol
LogP7.58
Rot. Bonds3

About tert-butyl 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzenecarboperoxoate

tert-butyl 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzenecarboperoxoate (PubChem CID 100919714) has the molecular formula C24H16I4O6 and a molecular weight of 908.00 g/mol. Its IUPAC name is tert-butyl 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzenecarboperoxoate.

Molecular Properties

Compound Nametert-butyl 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzenecarboperoxoate
PubChem CID100919714
Molecular FormulaC24H16I4O6
Molecular Weight908.00 g/mol
Exact Mass907.71
IUPAC Nametert-butyl 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12
InChIInChI=1S/C24H16I4O6/c1-24(2,3)34-33-23(31)11-7-5-4-6-10(11)16-12-8-14(25)19(29)17(27)21(12)32-22-13(16)9-15(26)20(30)18(22)28/h4-9,29H,1-3H3
InChIKeyRMSHHKIHNPRQOZ-UHFFFAOYSA-N
XLogP7.58
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.00
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
CID 54609388
disodium;azane;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
CID 173114446
4,5-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
CID 52945185
3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
CID 160978388
6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one
CID 135298546
sodium 2,4,5,7-tetraiodo-6-oxo-9-phenylxanthen-3-olate
CID 166508188
2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid
CID 20549123
2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid
CID 20549122
CID 131875999
CID 131875999
2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid
CID 175607611
ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid
CID 170607515
2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid
CID 87244217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzenecarboperoxoate?
The IUPAC name of tert-butyl 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzenecarboperoxoate (CID 100919714) is tert-butyl 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzenecarboperoxoate.
What is the SMILES notation for tert-butyl 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzenecarboperoxoate?
The canonical SMILES for tert-butyl 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzenecarboperoxoate is CC(C)(C)OOC(=O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12.
What is the InChIKey of tert-butyl 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzenecarboperoxoate?
The InChIKey is RMSHHKIHNPRQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16I4O6/c1-24(2,3)34-33-23(31)11-7-5-4-6-10(11)16-12-8-14(25)19(29)17(27)21(12)32-22-13(16)9-15(26)20(30)18(22)28/h4-9,29H,1-3H3.
What are the key properties of tert-butyl 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzenecarboperoxoate?
tert-butyl 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzenecarboperoxoate has a molecular weight of 908.00 g/mol, XLogP of 7.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzenecarboperoxoate is sourced from PubChem (CID 100919714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).