[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[3-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxysulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxysulfonylpropyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethylsulfanyl]phenyl]sulfonylazanide

C208H212F20N12O36S13 — CID 160604760

IUPAC[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[3-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxysulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxysulfonylpropyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethylsulfanyl]phenyl]sulfonylazanide
SMILESCC(C)c1cccc(C(C)C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)c3c(F)c(F)c(SCCOC(=O)CCC(=O)OC(C)(C)C)c(F)c3F)c3cc/c(=[NH+]/c4c(C(C)C)cccc4C(C)C)cc-3oc2c1.CC(C)c1cccc(C(C)C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)c3c(F)c(F)c(SCCOC(C)(C)C)c(F)c3F)c3cc/c(=[NH+]/c4c(C(C)C)cccc4C(C)C)cc-3oc2c1.Cc1cccc(C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC(=O)CCC(=O)OC(C)(C)C)c3cc/c(=[NH+]\c4c(C)cccc4C)cc-3oc2c1.Cc1cccc(C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC(=O)CCSCCC(=O)C(C)(C)C)c3cc/c(=[NH+]\c4c(C)cccc4C)cc-3oc2c1
InChIInChI=1S/C59H62F4N3O9S3.C55H58F4N3O6S3.C48H46F6N3O10S4.C46H42F6N3O11S3/c1-32(2)38-17-14-18-39(33(3)4)55(38)64-36-22-24-42-45(30-36)74-46-31-37(65-56-40(34(5)6)19-15-20-41(56)35(7)8)23-25-43(46)50(42)44-16-12-13-21-47(44)77(69,70)66-78(71,72)58-53(62)51(60)57(52(61)54(58)63)76-29-28-73-48(67)26-27-49(68)75-59(9,10)11;1-30(2)36-17-14-18-37(31(3)4)51(36)60-34-22-24-40-43(28-34)68-44-29-35(61-52-38(32(5)6)19-15-20-39(52)33(7)8)23-25-41(44)46(40)42-16-12-13-21-45(42)70(63,64)62-71(65,66)54-49(58)47(56)53(48(57)50(54)59)69-27-26-67-55(9,10)11;1-28-12-10-13-29(2)43(28)55-32-18-20-34-37(26-32)66-38-27-33(56-44-30(3)14-11-15-31(44)4)19-21-35(38)42(34)36-16-8-9-17-39(36)69(60,61)57-70(62,63)47(51,52)46(49,50)48(53,54)71(64,65)67-41(59)23-25-68-24-22-40(58)45(5,6)7;1-26-12-10-13-27(2)41(26)53-30-18-20-32-35(24-30)64-36-25-31(54-42-28(3)14-11-15-29(42)4)19-21-33(36)40(32)34-16-8-9-17-37(34)67(58,59)55-68(60,61)45(49,50)44(47,48)46(51,52)69(62,63)66-39(57)23-22-38(56)65-43(5,6)7/h12-25,30-35H,26-29H2,1-11H3,(H,64,65);12-25,28-33,60H,26-27H2,1-11H3;8-21,26-27H,22-25H2,1-7H3,(H,55,56);8-21,24-25H,22-23H2,1-7H3,(H,53,54)/q4*-1/p+4/b;61-35-;;
InChIKeyRESQUTWGYQEKBH-MJPFCKBDSA-R
MW4252.86 g/mol
LogP45.60
Rot. Bonds68

About [2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[3-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxysulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxysulfonylpropyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethylsulfanyl]phenyl]sulfonylazanide

[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[3-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxysulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxysulfonylpropyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethylsulfanyl]phenyl]sulfonylazanide (PubChem CID 160604760) has the molecular formula C208H212F20N12O36S13 and a molecular weight of 4252.86 g/mol. Its IUPAC name is [2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[3-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxysulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxysulfonylpropyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethylsulfanyl]phenyl]sulfonylazanide.

Molecular Properties

Compound Name[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[3-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxysulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxysulfonylpropyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethylsulfanyl]phenyl]sulfonylazanide
PubChem CID160604760
Molecular FormulaC208H212F20N12O36S13
Molecular Weight4252.86 g/mol
Exact Mass4249.12
IUPAC Name[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[3-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxysulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxysulfonylpropyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethylsulfanyl]phenyl]sulfonylazanide
SMILESCC(C)c1cccc(C(C)C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)c3c(F)c(F)c(SCCOC(=O)CCC(=O)OC(C)(C)C)c(F)c3F)c3cc/c(=[NH+]/c4c(C(C)C)cccc4C(C)C)cc-3oc2c1.CC(C)c1cccc(C(C)C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)c3c(F)c(F)c(SCCOC(C)(C)C)c(F)c3F)c3cc/c(=[NH+]/c4c(C(C)C)cccc4C(C)C)cc-3oc2c1.Cc1cccc(C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC(=O)CCC(=O)OC(C)(C)C)c3cc/c(=[NH+]\c4c(C)cccc4C)cc-3oc2c1.Cc1cccc(C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC(=O)CCSCCC(=O)C(C)(C)C)c3cc/c(=[NH+]\c4c(C)cccc4C)cc-3oc2c1
InChIInChI=1S/C59H62F4N3O9S3.C55H58F4N3O6S3.C48H46F6N3O10S4.C46H42F6N3O11S3/c1-32(2)38-17-14-18-39(33(3)4)55(38)64-36-22-24-42-45(30-36)74-46-31-37(65-56-40(34(5)6)19-15-20-41(56)35(7)8)23-25-43(46)50(42)44-16-12-13-21-47(44)77(69,70)66-78(71,72)58-53(62)51(60)57(52(61)54(58)63)76-29-28-73-48(67)26-27-49(68)75-59(9,10)11;1-30(2)36-17-14-18-37(31(3)4)51(36)60-34-22-24-40-43(28-34)68-44-29-35(61-52-38(32(5)6)19-15-20-39(52)33(7)8)23-25-41(44)46(40)42-16-12-13-21-45(42)70(63,64)62-71(65,66)54-49(58)47(56)53(48(57)50(54)59)69-27-26-67-55(9,10)11;1-28-12-10-13-29(2)43(28)55-32-18-20-34-37(26-32)66-38-27-33(56-44-30(3)14-11-15-31(44)4)19-21-35(38)42(34)36-16-8-9-17-39(36)69(60,61)57-70(62,63)47(51,52)46(49,50)48(53,54)71(64,65)67-41(59)23-25-68-24-22-40(58)45(5,6)7;1-26-12-10-13-27(2)41(26)53-30-18-20-32-35(24-30)64-36-25-31(54-42-28(3)14-11-15-29(42)4)19-21-33(36)40(32)34-16-8-9-17-37(34)67(58,59)55-68(60,61)45(49,50)44(47,48)46(51,52)69(62,63)66-39(57)23-22-38(56)65-43(5,6)7/h12-25,30-35H,26-29H2,1-11H3,(H,64,65);12-25,28-33,60H,26-27H2,1-11H3;8-21,26-27H,22-25H2,1-7H3,(H,55,56);8-21,24-25H,22-23H2,1-7H3,(H,53,54)/q4*-1/p+4/b;61-35-;;
InChIKeyRESQUTWGYQEKBH-MJPFCKBDSA-R
XLogP45.60
TPSA712.16 Ų
H-Bond Donors8
H-Bond Acceptors43
Rotatable Bonds68
Heavy Atoms289
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004252.86
LogP ≤ 545.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1043

Analyze [2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[3-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxysulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxysulfonylpropyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethylsulfanyl]phenyl]sulfonylazanide with MolForge

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Related Compounds

[4-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide
CID 140720540
[4-[2-(3-carboxypropanoyloxy)-3-[2-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxy]ethylcarbamoyloxy]propyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide
CID 153428204
[4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide
CID 140720571
[4-[2-(2,2-dimethylbutanoylamino)-3-ethoxy-3-oxopropyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-(2,2-dimethylbutanoylamino)-2-formyloxyethyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide
CID 157445033
[4-[2-(2-carboxyethoxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide
CID 140765400
[2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140720549
2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2,2-dimethylbutanoate
CID 118638267
[3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate
CID 139469773
[6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140711201
2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2-methylprop-2-enoate
CID 118638262
[6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140765392
[6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140630516

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[3-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxysulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxysulfonylpropyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethylsulfanyl]phenyl]sulfonylazanide?
The IUPAC name of [2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[3-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxysulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxysulfonylpropyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethylsulfanyl]phenyl]sulfonylazanide (CID 160604760) is [2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[3-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxysulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxysulfonylpropyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethylsulfanyl]phenyl]sulfonylazanide.
What is the SMILES notation for [2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[3-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxysulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxysulfonylpropyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethylsulfanyl]phenyl]sulfonylazanide?
The canonical SMILES for [2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[3-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxysulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxysulfonylpropyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethylsulfanyl]phenyl]sulfonylazanide is CC(C)c1cccc(C(C)C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)c3c(F)c(F)c(SCCOC(=O)CCC(=O)OC(C)(C)C)c(F)c3F)c3cc/c(=[NH+]/c4c(C(C)C)cccc4C(C)C)cc-3oc2c1.CC(C)c1cccc(C(C)C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)c3c(F)c(F)c(SCCOC(C)(C)C)c(F)c3F)c3cc/c(=[NH+]/c4c(C(C)C)cccc4C(C)C)cc-3oc2c1.Cc1cccc(C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC(=O)CCC(=O)OC(C)(C)C)c3cc/c(=[NH+]\c4c(C)cccc4C)cc-3oc2c1.Cc1cccc(C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC(=O)CCSCCC(=O)C(C)(C)C)c3cc/c(=[NH+]\c4c(C)cccc4C)cc-3oc2c1.
What is the InChIKey of [2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[3-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxysulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxysulfonylpropyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethylsulfanyl]phenyl]sulfonylazanide?
The InChIKey is RESQUTWGYQEKBH-MJPFCKBDSA-R. The full InChI is InChI=1S/C59H62F4N3O9S3.C55H58F4N3O6S3.C48H46F6N3O10S4.C46H42F6N3O11S3/c1-32(2)38-17-14-18-39(33(3)4)55(38)64-36-22-24-42-45(30-36)74-46-31-37(65-56-40(34(5)6)19-15-20-41(56)35(7)8)23-25-43(46)50(42)44-16-12-13-21-47(44)77(69,70)66-78(71,72)58-53(62)51(60)57(52(61)54(58)63)76-29-28-73-48(67)26-27-49(68)75-59(9,10)11;1-30(2)36-17-14-18-37(31(3)4)51(36)60-34-22-24-40-43(28-34)68-44-29-35(61-52-38(32(5)6)19-15-20-39(52)33(7)8)23-25-41(44)46(40)42-16-12-13-21-45(42)70(63,64)62-71(65,66)54-49(58)47(56)53(48(57)50(54)59)69-27-26-67-55(9,10)11;1-28-12-10-13-29(2)43(28)55-32-18-20-34-37(26-32)66-38-27-33(56-44-30(3)14-11-15-31(44)4)19-21-35(38)42(34)36-16-8-9-17-39(36)69(60,61)57-70(62,63)47(51,52)46(49,50)48(53,54)71(64,65)67-41(59)23-25-68-24-22-40(58)45(5,6)7;1-26-12-10-13-27(2)41(26)53-30-18-20-32-35(24-30)64-36-25-31(54-42-28(3)14-11-15-29(42)4)19-21-33(36)40(32)34-16-8-9-17-37(34)67(58,59)55-68(60,61)45(49,50)44(47,48)46(51,52)69(62,63)66-39(57)23-22-38(56)65-43(5,6)7/h12-25,30-35H,26-29H2,1-11H3,(H,64,65);12-25,28-33,60H,26-27H2,1-11H3;8-21,26-27H,22-25H2,1-7H3,(H,55,56);8-21,24-25H,22-23H2,1-7H3,(H,53,54)/q4*-1/p+4/b;61-35-;;.
What are the key properties of [2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[3-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxysulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxysulfonylpropyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethylsulfanyl]phenyl]sulfonylazanide?
[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[3-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxysulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxysulfonylpropyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethylsulfanyl]phenyl]sulfonylazanide has a molecular weight of 4252.86 g/mol, XLogP of 45.60, 68 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[3-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxysulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxysulfonylpropyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethylsulfanyl]phenyl]sulfonylazanide is sourced from PubChem (CID 160604760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).