bis[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-ethylphenyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;2-[2-[2-[2-[(2-ethyl-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane

C99H120F9I87N11O8- — CID 158037646

IUPACbis[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-ethylphenyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;2-[2-[2-[2-[(2-ethyl-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane
SMILESC.CCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cc1ncc(C(F)(F)F)c(CCc2ccccc2CC(=O)OC)n1.CCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1.CCc1cc(C2CCNCC2)ccc1Cc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I
InChIInChI=1S/C35H42F3N3O4.C34H41F3N4O3.C29H33F3N4O.CH4.I44.I43/c1-6-23-19-27(25-15-17-41(18-16-25)33(43)45-34(2,3)4)11-12-28(23)20-31-39-22-29(35(36,37)38)30(40-31)14-13-24-9-7-8-10-26(24)21-32(42)44-5;1-5-22-18-26(24-14-16-41(17-15-24)32(43)44-33(2,3)4)10-11-27(22)20-31-39-21-28(34(35,36)37)29(40-31)13-12-23-8-6-7-9-25(23)19-30(38)42;1-2-19-15-23(21-11-13-34-14-12-21)7-8-24(19)17-28-35-18-25(29(30,31)32)26(36-28)10-9-20-5-3-4-6-22(20)16-27(33)37;;1-24(2)26(5)28(7)30(9)32(11)34(13)36(15)38(17)40(19)42(21)44(23)43(22)41(20)39(18)37(16)35(14)33(12)31(10)29(8)27(6)25(3)4;1-23-25(4)27(6)29(8)31(10)33(12)35(14)37(16)39(18)41(20)43(22)42(21)40(19)38(17)36(15)34(13)32(11)30(9)28(7)26(5)24(2)3/h7-12,19,22,25H,6,13-18,20-21H2,1-5H3;6-11,18,21,24H,5,12-17,19-20H2,1-4H3,(H2,38,42);3-8,15,18,21,34H,2,9-14,16-17H2,1H3,(H2,33,37);1H4;;/q;;;;;-1
InChIKeyCAIRIFALDOFCPA-UHFFFAOYSA-N
MW12803.75 g/mol
LogP92.58
Rot. Bonds67

About bis[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-ethylphenyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;2-[2-[2-[2-[(2-ethyl-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane

bis[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-ethylphenyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;2-[2-[2-[2-[(2-ethyl-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane (PubChem CID 158037646) has the molecular formula C99H120F9I87N11O8- and a molecular weight of 12803.75 g/mol. Its IUPAC name is bis[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-ethylphenyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;2-[2-[2-[2-[(2-ethyl-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane.

Molecular Properties

Compound Namebis[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-ethylphenyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;2-[2-[2-[2-[(2-ethyl-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane
PubChem CID158037646
Molecular FormulaC99H120F9I87N11O8-
Molecular Weight12803.75 g/mol
Exact Mass12802.61
IUPAC Namebis[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-ethylphenyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;2-[2-[2-[2-[(2-ethyl-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane
SMILESC.CCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cc1ncc(C(F)(F)F)c(CCc2ccccc2CC(=O)OC)n1.CCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1.CCc1cc(C2CCNCC2)ccc1Cc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I
InChIInChI=1S/C35H42F3N3O4.C34H41F3N4O3.C29H33F3N4O.CH4.I44.I43/c1-6-23-19-27(25-15-17-41(18-16-25)33(43)45-34(2,3)4)11-12-28(23)20-31-39-22-29(35(36,37)38)30(40-31)14-13-24-9-7-8-10-26(24)21-32(42)44-5;1-5-22-18-26(24-14-16-41(17-15-24)32(43)44-33(2,3)4)10-11-27(22)20-31-39-21-28(34(35,36)37)29(40-31)13-12-23-8-6-7-9-25(23)19-30(38)42;1-2-19-15-23(21-11-13-34-14-12-21)7-8-24(19)17-28-35-18-25(29(30,31)32)26(36-28)10-9-20-5-3-4-6-22(20)16-27(33)37;;1-24(2)26(5)28(7)30(9)32(11)34(13)36(15)38(17)40(19)42(21)44(23)43(22)41(20)39(18)37(16)35(14)33(12)31(10)29(8)27(6)25(3)4;1-23-25(4)27(6)29(8)31(10)33(12)35(14)37(16)39(18)41(20)43(22)42(21)40(19)38(17)36(15)34(13)32(11)30(9)28(7)26(5)24(2)3/h7-12,19,22,25H,6,13-18,20-21H2,1-5H3;6-11,18,21,24H,5,12-17,19-20H2,1-4H3,(H2,38,42);3-8,15,18,21,34H,2,9-14,16-17H2,1H3,(H2,33,37);1H4;;/q;;;;;-1
InChIKeyCAIRIFALDOFCPA-UHFFFAOYSA-N
XLogP92.58
TPSA260.93 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds67
Heavy Atoms214
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 50012803.75
LogP ≤ 592.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze bis[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-ethylphenyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;2-[2-[2-[2-[(2-ethyl-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-ethylphenyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;2-[2-[2-[2-[(2-ethyl-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane?
The IUPAC name of bis[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-ethylphenyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;2-[2-[2-[2-[(2-ethyl-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane (CID 158037646) is bis[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-ethylphenyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;2-[2-[2-[2-[(2-ethyl-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane.
What is the SMILES notation for bis[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-ethylphenyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;2-[2-[2-[2-[(2-ethyl-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane?
The canonical SMILES for bis[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-ethylphenyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;2-[2-[2-[2-[(2-ethyl-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane is C.CCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cc1ncc(C(F)(F)F)c(CCc2ccccc2CC(=O)OC)n1.CCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1.CCc1cc(C2CCNCC2)ccc1Cc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.
What is the InChIKey of bis[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-ethylphenyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;2-[2-[2-[2-[(2-ethyl-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane?
The InChIKey is CAIRIFALDOFCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N3O4.C34H41F3N4O3.C29H33F3N4O.CH4.I44.I43/c1-6-23-19-27(25-15-17-41(18-16-25)33(43)45-34(2,3)4)11-12-28(23)20-31-39-22-29(35(36,37)38)30(40-31)14-13-24-9-7-8-10-26(24)21-32(42)44-5;1-5-22-18-26(24-14-16-41(17-15-24)32(43)44-33(2,3)4)10-11-27(22)20-31-39-21-28(34(35,36)37)29(40-31)13-12-23-8-6-7-9-25(23)19-30(38)42;1-2-19-15-23(21-11-13-34-14-12-21)7-8-24(19)17-28-35-18-25(29(30,31)32)26(36-28)10-9-20-5-3-4-6-22(20)16-27(33)37;;1-24(2)26(5)28(7)30(9)32(11)34(13)36(15)38(17)40(19)42(21)44(23)43(22)41(20)39(18)37(16)35(14)33(12)31(10)29(8)27(6)25(3)4;1-23-25(4)27(6)29(8)31(10)33(12)35(14)37(16)39(18)41(20)43(22)42(21)40(19)38(17)36(15)34(13)32(11)30(9)28(7)26(5)24(2)3/h7-12,19,22,25H,6,13-18,20-21H2,1-5H3;6-11,18,21,24H,5,12-17,19-20H2,1-4H3,(H2,38,42);3-8,15,18,21,34H,2,9-14,16-17H2,1H3,(H2,33,37);1H4;;/q;;;;;-1.
What are the key properties of bis[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-ethylphenyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;2-[2-[2-[2-[(2-ethyl-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane?
bis[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-ethylphenyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;2-[2-[2-[2-[(2-ethyl-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane has a molecular weight of 12803.75 g/mol, XLogP of 92.58, 67 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-ethylphenyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethyl-4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;2-[2-[2-[2-[(2-ethyl-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane is sourced from PubChem (CID 158037646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).