diphenyl carbonate;ethane;molecular iodine

C17H22I2O3 — CID 159087497

IUPACdiphenyl carbonate;ethane;molecular iodine
SMILESCC.CC.II.O=C(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C13H10O3.2C2H6.I2/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;3*1-2/h1-10H;2*1-2H3;
InChIKeyKBPXOMVLWJFRCJ-UHFFFAOYSA-N
MW528.17 g/mol
LogP7.09
Rot. Bonds2

About diphenyl carbonate;ethane;molecular iodine

diphenyl carbonate;ethane;molecular iodine (PubChem CID 159087497) has the molecular formula C17H22I2O3 and a molecular weight of 528.17 g/mol. Its IUPAC name is diphenyl carbonate;ethane;molecular iodine.

Molecular Properties

Compound Namediphenyl carbonate;ethane;molecular iodine
PubChem CID159087497
Molecular FormulaC17H22I2O3
Molecular Weight528.17 g/mol
Exact Mass527.97
IUPAC Namediphenyl carbonate;ethane;molecular iodine
SMILESCC.CC.II.O=C(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C13H10O3.2C2H6.I2/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;3*1-2/h1-10H;2*1-2H3;
InChIKeyKBPXOMVLWJFRCJ-UHFFFAOYSA-N
XLogP7.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.17
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diphenyl carbonate;phenyl acetate
CID 90936233
ethane;methyl phenyl carbonate
CID 91113838
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
diphenyl carbonate;ethoxyethane
CID 67230205
diphenyl oxalate;ethane
CID 162013592
buta-1,3-diene;diphenyl carbonate
CID 87173366
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
(4-fluorophenyl) phenyl carbonate
CID 555788
phenyl (4-prop-1-en-2-ylphenyl) carbonate
CID 154230592
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941
(4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane
CID 91381776
methyl (4-phenoxyphenyl) carbonate
CID 19704468

Frequently Asked Questions

What is the IUPAC name of diphenyl carbonate;ethane;molecular iodine?
The IUPAC name of diphenyl carbonate;ethane;molecular iodine (CID 159087497) is diphenyl carbonate;ethane;molecular iodine.
What is the SMILES notation for diphenyl carbonate;ethane;molecular iodine?
The canonical SMILES for diphenyl carbonate;ethane;molecular iodine is CC.CC.II.O=C(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of diphenyl carbonate;ethane;molecular iodine?
The InChIKey is KBPXOMVLWJFRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3.2C2H6.I2/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;3*1-2/h1-10H;2*1-2H3;.
What are the key properties of diphenyl carbonate;ethane;molecular iodine?
diphenyl carbonate;ethane;molecular iodine has a molecular weight of 528.17 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl carbonate;ethane;molecular iodine is sourced from PubChem (CID 159087497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).