bis((4-tert-butylphenyl)-[2-methyl-4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride

C127H155ClF4I2N2O20+2 — CID 163995231

IUPACbis((4-tert-butylphenyl)-[2-methyl-4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CN(C)c1cc[nH+]cc1.Cc1cc(Oc2ccc(OCC(=O)OC3(C)C4CC5CC(C4)CC3C5)cc2)ccc1[I+]c1ccc(C(C)(C)C)cc1.Cc1cc(Oc2ccc(OCC(=O)OC3(C)C4CC5CC(C4)CC3C5)cc2)ccc1[I+]c1ccc(C(C)(C)C)cc1.[Cl-]
InChIInChI=1S/2C36H42IO4.2C24H30F2O6.C7H10N2.ClH/c2*1-23-16-32(14-15-33(23)37-29-8-6-26(7-9-29)35(2,3)4)40-31-12-10-30(11-13-31)39-22-34(38)41-36(5)27-18-24-17-25(20-27)21-28(36)19-24;2*1-3-24(12-5-10-4-11(7-12)8-13(24)6-10)32-21(28)17-15-9-14-16(17)20(27)30-18(14)19(15)31-22(29)23(2,25)26;1-9(2)7-3-5-8-6-4-7;/h2*6-16,24-25,27-28H,17-22H2,1-5H3;2*10-19H,3-9H2,1-2H3;3-6H,1-2H3;1H/q2*+1;;;;
InChIKeyVPHDOCIBVOKIEN-UHFFFAOYSA-N
MW2394.88 g/mol
LogP15.29
Rot. Bonds27

About bis((4-tert-butylphenyl)-[2-methyl-4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride

bis((4-tert-butylphenyl)-[2-methyl-4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride (PubChem CID 163995231) has the molecular formula C127H155ClF4I2N2O20+2 and a molecular weight of 2394.88 g/mol. Its IUPAC name is bis((4-tert-butylphenyl)-[2-methyl-4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride.

Molecular Properties

Compound Namebis((4-tert-butylphenyl)-[2-methyl-4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride
PubChem CID163995231
Molecular FormulaC127H155ClF4I2N2O20+2
Molecular Weight2394.88 g/mol
Exact Mass2392.89
IUPAC Namebis((4-tert-butylphenyl)-[2-methyl-4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CN(C)c1cc[nH+]cc1.Cc1cc(Oc2ccc(OCC(=O)OC3(C)C4CC5CC(C4)CC3C5)cc2)ccc1[I+]c1ccc(C(C)(C)C)cc1.Cc1cc(Oc2ccc(OCC(=O)OC3(C)C4CC5CC(C4)CC3C5)cc2)ccc1[I+]c1ccc(C(C)(C)C)cc1.[Cl-]
InChIInChI=1S/2C36H42IO4.2C24H30F2O6.C7H10N2.ClH/c2*1-23-16-32(14-15-33(23)37-29-8-6-26(7-9-29)35(2,3)4)40-31-12-10-30(11-13-31)39-22-34(38)41-36(5)27-18-24-17-25(20-27)21-28(36)19-24;2*1-3-24(12-5-10-4-11(7-12)8-13(24)6-10)32-21(28)17-15-9-14-16(17)20(27)30-18(14)19(15)31-22(29)23(2,25)26;1-9(2)7-3-5-8-6-4-7;/h2*6-16,24-25,27-28H,17-22H2,1-5H3;2*10-19H,3-9H2,1-2H3;3-6H,1-2H3;1H/q2*+1;;;;
InChIKeyVPHDOCIBVOKIEN-UHFFFAOYSA-N
XLogP15.29
TPSA264.70 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002394.88
LogP ≤ 515.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze bis((4-tert-butylphenyl)-[2-methyl-4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride with MolForge

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Related Compounds

bis((4-tert-butylphenyl)-[4-(4-hydroxyphenoxy)-2-methylphenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride
CID 163776152
bis(4-fluorophenyl)iodanium;bis(bis[4-(4-iodophenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);4-iodophenol;dichloride
CID 163835005
bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride
CID 164055415
bis(bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride
CID 164150811
N,N-dimethylpyridin-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;bis([4-[1-(4-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium);4-(1-hydroxyethyl)-2,6-diiodophenol;dichloride
CID 167562081
N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;(2,4,6-triiodophenyl)methanol;dichloride
CID 167623778
N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[(2,3,6-triiodophenyl)methoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;(2,3,6-triiodophenyl)methanol;dichloride
CID 167650071
N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;iodomethane;2-(2,4,6-triiodophenoxy)ethanol;dichloride
CID 167673206

Frequently Asked Questions

What is the IUPAC name of bis((4-tert-butylphenyl)-[2-methyl-4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride?
The IUPAC name of bis((4-tert-butylphenyl)-[2-methyl-4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride (CID 163995231) is bis((4-tert-butylphenyl)-[2-methyl-4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride.
What is the SMILES notation for bis((4-tert-butylphenyl)-[2-methyl-4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride?
The canonical SMILES for bis((4-tert-butylphenyl)-[2-methyl-4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride is CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CN(C)c1cc[nH+]cc1.Cc1cc(Oc2ccc(OCC(=O)OC3(C)C4CC5CC(C4)CC3C5)cc2)ccc1[I+]c1ccc(C(C)(C)C)cc1.Cc1cc(Oc2ccc(OCC(=O)OC3(C)C4CC5CC(C4)CC3C5)cc2)ccc1[I+]c1ccc(C(C)(C)C)cc1.[Cl-].
What is the InChIKey of bis((4-tert-butylphenyl)-[2-methyl-4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride?
The InChIKey is VPHDOCIBVOKIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H42IO4.2C24H30F2O6.C7H10N2.ClH/c2*1-23-16-32(14-15-33(23)37-29-8-6-26(7-9-29)35(2,3)4)40-31-12-10-30(11-13-31)39-22-34(38)41-36(5)27-18-24-17-25(20-27)21-28(36)19-24;2*1-3-24(12-5-10-4-11(7-12)8-13(24)6-10)32-21(28)17-15-9-14-16(17)20(27)30-18(14)19(15)31-22(29)23(2,25)26;1-9(2)7-3-5-8-6-4-7;/h2*6-16,24-25,27-28H,17-22H2,1-5H3;2*10-19H,3-9H2,1-2H3;3-6H,1-2H3;1H/q2*+1;;;;.
What are the key properties of bis((4-tert-butylphenyl)-[2-methyl-4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride?
bis((4-tert-butylphenyl)-[2-methyl-4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride has a molecular weight of 2394.88 g/mol, XLogP of 15.29, 27 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-tert-butylphenyl)-[2-methyl-4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride is sourced from PubChem (CID 163995231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).