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I,I′-[2,2′-Dimethyl-5,5′-Bis(1-Methylethyl)[1,1′-Biphenyl]-4,4′-Diyl] Dihypoiodite
CAS: 552-22-7 | C20H24I2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
552-22-7
Molecular Formula:
C20H24I2O2
Molecular Mass:
550.22 g/mol
Names and Synonyms:
I,I′-[2,2′-Dimethyl-5,5′-Bis(1-Methylethyl)[1,1′-Biphenyl]-4,4′-Diyl] Dihypoiodite
Hypoiodous acid, I,I′-[2,2′-dimethyl-5,5′-bis(1-methylethyl)[1,1′-biphenyl]-4,4′-diyl] ester
Thymol iodide
Hypoiodous acid, 2,2′-dimethyl-5,5′-bis(1-methylethyl)[1,1′-biphenyl]-4,4′-diyl ester
I,I′-[2,2′-Dimethyl-5,5′-bis(1-methylethyl)[1,1′-biphenyl]-4,4′-diyl] dihypoiodite
Annidalin
Aristol
Iodistol
Iodosol
Iodothymol
Iosol
Iothymol
Lothymol
Thymiode
Thymiodol
Thymodin
Thymotol
Iodohydromol
NSC 2222
Aristol (iodothymol dimer)
Identifiers:
SMILES:
Cc1cc(OI)c(C(C)C)cc1-c1cc(C(C)C)c(OI)cc1C
InChI:
InChI=1S/C20H24I2O2/c1-11(2)15-9-17(13(5)7-19(15)23-21)18-10-16(12(3)4)20(24-22)8-14(18)6/h7-12H,1-6H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 550.22 g/mol | CAS Common Chemistry |
| 550.2180000000001 g/mol | RDKit | |
| 549.9865760079999 g/mol | RDKit | |
| Canonical SMILES | IOC=1C=C(C(=CC1C(C)C)C2=CC(=C(OI)C=C2C)C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H24I2O2/c1-11(2)15-9-17(13(5)7-19(15)23-21)18-10-16(12(3)4)20(24-22)8-14(18)6/h7-12H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SHOKWSLXDAIZPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | I,I′-[2,2′-Dimethyl-5,5′-bis(1-methylethyl)[1,1′-biphenyl]-4,4′-diyl] dihypoiodite | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 7.674840000000006 | RDKit |
| Molar Refractivity | 118.82600000000004 | RDKit |
