bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride

C91H99Cl3I2O14 — CID 167688186

IUPACbis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride
SMILESCC1(OC(=O)CCl)C2CC3CC(C2)CC1C3.CC1(OC(=O)COc2ccc(COc3ccc([I+]c4ccc(OCc5ccc(OCC(=O)OC6(C)C7CC8CC(C7)CC6C8)cc5)cc4)cc3)cc2)C2CC3CC(C2)CC1C3.Oc1ccc(COc2ccc([I+]c3ccc(OCc4ccc(O)cc4)cc3)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C52H58IO8.C26H21IO4.C13H19ClO2.2ClH/c1-51(39-21-35-19-36(23-39)24-40(51)22-35)60-49(54)31-58-45-11-3-33(4-12-45)29-56-47-15-7-43(8-16-47)53-44-9-17-48(18-10-44)57-30-34-5-13-46(14-6-34)59-32-50(55)61-52(2)41-25-37-20-38(27-41)28-42(52)26-37;28-23-9-1-19(2-10-23)17-30-25-13-5-21(6-14-25)27-22-7-15-26(16-8-22)31-18-20-3-11-24(29)12-4-20;1-13(16-12(15)7-14)10-3-8-2-9(5-10)6-11(13)4-8;;/h3-18,35-42H,19-32H2,1-2H3;1-16H,17-18H2,(H-,28,29);8-11H,2-7H2,1H3;2*1H/q+1;;;;/p-1
InChIKeyWCIYGQRXYWBXPR-UHFFFAOYSA-M
MW1776.95 g/mol
LogP6.62
Rot. Bonds26

About bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride

bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride (PubChem CID 167688186) has the molecular formula C91H99Cl3I2O14 and a molecular weight of 1776.95 g/mol. Its IUPAC name is bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride.

Molecular Properties

Compound Namebis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride
PubChem CID167688186
Molecular FormulaC91H99Cl3I2O14
Molecular Weight1776.95 g/mol
Exact Mass1774.42
IUPAC Namebis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride
SMILESCC1(OC(=O)CCl)C2CC3CC(C2)CC1C3.CC1(OC(=O)COc2ccc(COc3ccc([I+]c4ccc(OCc5ccc(OCC(=O)OC6(C)C7CC8CC(C7)CC6C8)cc5)cc4)cc3)cc2)C2CC3CC(C2)CC1C3.Oc1ccc(COc2ccc([I+]c3ccc(OCc4ccc(O)cc4)cc3)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C52H58IO8.C26H21IO4.C13H19ClO2.2ClH/c1-51(39-21-35-19-36(23-39)24-40(51)22-35)60-49(54)31-58-45-11-3-33(4-12-45)29-56-47-15-7-43(8-16-47)53-44-9-17-48(18-10-44)57-30-34-5-13-46(14-6-34)59-32-50(55)61-52(2)41-25-37-20-38(27-41)28-42(52)26-37;28-23-9-1-19(2-10-23)17-30-25-13-5-21(6-14-25)27-22-7-15-26(16-8-22)31-18-20-3-11-24(29)12-4-20;1-13(16-12(15)7-14)10-3-8-2-9(5-10)6-11(13)4-8;;/h3-18,35-42H,19-32H2,1-2H3;1-16H,17-18H2,(H-,28,29);8-11H,2-7H2,1H3;2*1H/q+1;;;;/p-1
InChIKeyWCIYGQRXYWBXPR-UHFFFAOYSA-M
XLogP6.62
TPSA174.74 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001776.95
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride with MolForge

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Related Compounds

[4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride
CID 167625469
bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium
CID 162490159
[4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride
CID 163787142
(2-methyl-2-adamantyl) 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282769
(2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 153282788
(2-methyl-2-adamantyl) 2-chloroacetate
CID 10332006
(2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate
CID 59227049
[4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
CID 166021523
[4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
CID 166021497
(4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium
CID 169283583
[4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylazanium
CID 163755609
[3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate
CID 67474163

Frequently Asked Questions

What is the IUPAC name of bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride?
The IUPAC name of bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride (CID 167688186) is bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride.
What is the SMILES notation for bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride?
The canonical SMILES for bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride is CC1(OC(=O)CCl)C2CC3CC(C2)CC1C3.CC1(OC(=O)COc2ccc(COc3ccc([I+]c4ccc(OCc5ccc(OCC(=O)OC6(C)C7CC8CC(C7)CC6C8)cc5)cc4)cc3)cc2)C2CC3CC(C2)CC1C3.Oc1ccc(COc2ccc([I+]c3ccc(OCc4ccc(O)cc4)cc3)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride?
The InChIKey is WCIYGQRXYWBXPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C52H58IO8.C26H21IO4.C13H19ClO2.2ClH/c1-51(39-21-35-19-36(23-39)24-40(51)22-35)60-49(54)31-58-45-11-3-33(4-12-45)29-56-47-15-7-43(8-16-47)53-44-9-17-48(18-10-44)57-30-34-5-13-46(14-6-34)59-32-50(55)61-52(2)41-25-37-20-38(27-41)28-42(52)26-37;28-23-9-1-19(2-10-23)17-30-25-13-5-21(6-14-25)27-22-7-15-26(16-8-22)31-18-20-3-11-24(29)12-4-20;1-13(16-12(15)7-14)10-3-8-2-9(5-10)6-11(13)4-8;;/h3-18,35-42H,19-32H2,1-2H3;1-16H,17-18H2,(H-,28,29);8-11H,2-7H2,1H3;2*1H/q+1;;;;/p-1.
What are the key properties of bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride?
bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride has a molecular weight of 1776.95 g/mol, XLogP of 6.62, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride is sourced from PubChem (CID 167688186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).