tricopper;[amino(anilino)methylidene]-phenylazanium;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;1,4-diethoxybutane;2-ethoxyethylazanide;methanesulfonate;methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate;tris(2-ethoxyethyl)azanium

C232H225Cu3N33O26S13 — CID 157482526

IUPACtricopper;[amino(anilino)methylidene]-phenylazanium;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;1,4-diethoxybutane;2-ethoxyethylazanide;methanesulfonate;methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate;tris(2-ethoxyethyl)azanium
SMILESCCOCCCCOCC.CCOCCN(CCOCC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(Sc6ccc(C(=O)N(CCOCC)CCOCC)cc6)c52)-c2cncc(Sc5ccc(C=O)cc5)c2-4)c2cccc(Sc4ccc(C=O)cc4)c32)cc1.CCOCC[NH+](CCOCC)CCOCC.CCOCC[NH-].CCSCCOc1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2cccc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2cccc(Sc4ccc(OCCSCC)cc4)c32)cc1.COC(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2cccc(Sc5ccc(C(=O)OC)cc5)c2-4)c2cccc(Sc4ccc(C(=O)OC)cc4)c32)cc1.CS(=O)(=O)[O-].N/C(Nc1ccccc1)=[NH+]\c1ccccc1.[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/C75H65N11O8S4.C63H53N9O3S5.C56H34N8O6S3.C13H13N3.C12H27NO3.C8H18O2.C4H10NO.CH4O3S.3Cu/c1-5-91-38-34-85(35-39-92-6-2)74(89)48-22-30-52(31-23-48)96-59-16-10-12-54-63(59)71-78-66(54)77-70-62-55(13-9-15-58(62)95-50-26-18-46(44-87)19-27-50)68(80-70)82-73-65-57(42-76-43-61(65)98-51-28-20-47(45-88)21-29-51)69(84-73)83-72-64-56(67(79-71)81-72)14-11-17-60(64)97-53-32-24-49(25-33-53)75(90)86(36-40-93-7-3)37-41-94-8-4;1-5-72(6-2)63(73)38-22-28-41(29-23-38)78-49-19-11-16-46-52(49)61-67-57(46)65-55-44-14-9-10-15-45(44)56(64-55)66-60-53-47(17-12-20-50(53)79-42-30-24-39(25-31-42)74-34-36-76-7-3)58(68-60)70-62-54-48(59(69-61)71-62)18-13-21-51(54)80-43-32-26-40(27-33-43)75-35-37-77-8-4;1-68-54(65)29-17-23-32(24-18-29)71-40-14-6-11-37-43(40)52-60-48(37)58-46-35-9-4-5-10-36(35)47(57-46)59-51-44-38(12-7-15-41(44)72-33-25-19-30(20-26-33)55(66)69-2)49(61-51)63-53-45-39(50(62-52)64-53)13-8-16-42(45)73-34-27-21-31(22-28-34)56(67)70-3;14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-4-14-10-7-13(8-11-15-5-2)9-12-16-6-3;1-3-9-7-5-6-8-10-4-2;1-2-6-4-3-5;1-5(2,3)4;;;/h9-33,42-45H,5-8,34-41H2,1-4H3;9-33H,5-8,34-37H2,1-4H3;4-28H,1-3H3;1-10H,(H3,14,15,16);4-12H2,1-3H3;3-8H2,1-2H3;5H,2-4H2,1H3;1H3,(H,2,3,4);;;/q3*-2;;;;-1;;3*+2/p+1
InChIKeyBWIAQIUCYVUNJV-UHFFFAOYSA-O
MW4499.07 g/mol
LogP44.93
Rot. Bonds80

About tricopper;[amino(anilino)methylidene]-phenylazanium;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;1,4-diethoxybutane;2-ethoxyethylazanide;methanesulfonate;methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate;tris(2-ethoxyethyl)azanium

tricopper;[amino(anilino)methylidene]-phenylazanium;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;1,4-diethoxybutane;2-ethoxyethylazanide;methanesulfonate;methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate;tris(2-ethoxyethyl)azanium (PubChem CID 157482526) has the molecular formula C232H225Cu3N33O26S13 and a molecular weight of 4499.07 g/mol. Its IUPAC name is tricopper;[amino(anilino)methylidene]-phenylazanium;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;1,4-diethoxybutane;2-ethoxyethylazanide;methanesulfonate;methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate;tris(2-ethoxyethyl)azanium.

Molecular Properties

Compound Nametricopper;[amino(anilino)methylidene]-phenylazanium;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;1,4-diethoxybutane;2-ethoxyethylazanide;methanesulfonate;methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate;tris(2-ethoxyethyl)azanium
PubChem CID157482526
Molecular FormulaC232H225Cu3N33O26S13
Molecular Weight4499.07 g/mol
Exact Mass4493.16
IUPAC Nametricopper;[amino(anilino)methylidene]-phenylazanium;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;1,4-diethoxybutane;2-ethoxyethylazanide;methanesulfonate;methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate;tris(2-ethoxyethyl)azanium
SMILESCCOCCCCOCC.CCOCCN(CCOCC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(Sc6ccc(C(=O)N(CCOCC)CCOCC)cc6)c52)-c2cncc(Sc5ccc(C=O)cc5)c2-4)c2cccc(Sc4ccc(C=O)cc4)c32)cc1.CCOCC[NH+](CCOCC)CCOCC.CCOCC[NH-].CCSCCOc1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2cccc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2cccc(Sc4ccc(OCCSCC)cc4)c32)cc1.COC(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2cccc(Sc5ccc(C(=O)OC)cc5)c2-4)c2cccc(Sc4ccc(C(=O)OC)cc4)c32)cc1.CS(=O)(=O)[O-].N/C(Nc1ccccc1)=[NH+]\c1ccccc1.[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/C75H65N11O8S4.C63H53N9O3S5.C56H34N8O6S3.C13H13N3.C12H27NO3.C8H18O2.C4H10NO.CH4O3S.3Cu/c1-5-91-38-34-85(35-39-92-6-2)74(89)48-22-30-52(31-23-48)96-59-16-10-12-54-63(59)71-78-66(54)77-70-62-55(13-9-15-58(62)95-50-26-18-46(44-87)19-27-50)68(80-70)82-73-65-57(42-76-43-61(65)98-51-28-20-47(45-88)21-29-51)69(84-73)83-72-64-56(67(79-71)81-72)14-11-17-60(64)97-53-32-24-49(25-33-53)75(90)86(36-40-93-7-3)37-41-94-8-4;1-5-72(6-2)63(73)38-22-28-41(29-23-38)78-49-19-11-16-46-52(49)61-67-57(46)65-55-44-14-9-10-15-45(44)56(64-55)66-60-53-47(17-12-20-50(53)79-42-30-24-39(25-31-42)74-34-36-76-7-3)58(68-60)70-62-54-48(59(69-61)71-62)18-13-21-51(54)80-43-32-26-40(27-33-43)75-35-37-77-8-4;1-68-54(65)29-17-23-32(24-18-29)71-40-14-6-11-37-43(40)52-60-48(37)58-46-35-9-4-5-10-36(35)47(57-46)59-51-44-38(12-7-15-41(44)72-33-25-19-30(20-26-33)55(66)69-2)49(61-51)63-53-45-39(50(62-52)64-53)13-8-16-42(45)73-34-27-21-31(22-28-34)56(67)70-3;14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-4-14-10-7-13(8-11-15-5-2)9-12-16-6-3;1-3-9-7-5-6-8-10-4-2;1-2-6-4-3-5;1-5(2,3)4;;;/h9-33,42-45H,5-8,34-41H2,1-4H3;9-33H,5-8,34-37H2,1-4H3;4-28H,1-3H3;1-10H,(H3,14,15,16);4-12H2,1-3H3;3-8H2,1-2H3;5H,2-4H2,1H3;1H3,(H,2,3,4);;;/q3*-2;;;;-1;;3*+2/p+1
InChIKeyBWIAQIUCYVUNJV-UHFFFAOYSA-O
XLogP44.93
TPSA751.70 Ų
H-Bond Donors4
H-Bond Acceptors57
Rotatable Bonds80
Heavy Atoms307
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004499.07
LogP ≤ 544.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1057

Analyze tricopper;[amino(anilino)methylidene]-phenylazanium;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;1,4-diethoxybutane;2-ethoxyethylazanide;methanesulfonate;methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate;tris(2-ethoxyethyl)azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of tricopper;[amino(anilino)methylidene]-phenylazanium;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;1,4-diethoxybutane;2-ethoxyethylazanide;methanesulfonate;methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate;tris(2-ethoxyethyl)azanium?
The IUPAC name of tricopper;[amino(anilino)methylidene]-phenylazanium;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;1,4-diethoxybutane;2-ethoxyethylazanide;methanesulfonate;methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate;tris(2-ethoxyethyl)azanium (CID 157482526) is tricopper;[amino(anilino)methylidene]-phenylazanium;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;1,4-diethoxybutane;2-ethoxyethylazanide;methanesulfonate;methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate;tris(2-ethoxyethyl)azanium.
What is the SMILES notation for tricopper;[amino(anilino)methylidene]-phenylazanium;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;1,4-diethoxybutane;2-ethoxyethylazanide;methanesulfonate;methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate;tris(2-ethoxyethyl)azanium?
The canonical SMILES for tricopper;[amino(anilino)methylidene]-phenylazanium;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;1,4-diethoxybutane;2-ethoxyethylazanide;methanesulfonate;methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate;tris(2-ethoxyethyl)azanium is CCOCCCCOCC.CCOCCN(CCOCC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(Sc6ccc(C(=O)N(CCOCC)CCOCC)cc6)c52)-c2cncc(Sc5ccc(C=O)cc5)c2-4)c2cccc(Sc4ccc(C=O)cc4)c32)cc1.CCOCC[NH+](CCOCC)CCOCC.CCOCC[NH-].CCSCCOc1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2cccc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2cccc(Sc4ccc(OCCSCC)cc4)c32)cc1.COC(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2cccc(Sc5ccc(C(=O)OC)cc5)c2-4)c2cccc(Sc4ccc(C(=O)OC)cc4)c32)cc1.CS(=O)(=O)[O-].N/C(Nc1ccccc1)=[NH+]\c1ccccc1.[Cu+2].[Cu+2].[Cu+2].
What is the InChIKey of tricopper;[amino(anilino)methylidene]-phenylazanium;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;1,4-diethoxybutane;2-ethoxyethylazanide;methanesulfonate;methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate;tris(2-ethoxyethyl)azanium?
The InChIKey is BWIAQIUCYVUNJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C75H65N11O8S4.C63H53N9O3S5.C56H34N8O6S3.C13H13N3.C12H27NO3.C8H18O2.C4H10NO.CH4O3S.3Cu/c1-5-91-38-34-85(35-39-92-6-2)74(89)48-22-30-52(31-23-48)96-59-16-10-12-54-63(59)71-78-66(54)77-70-62-55(13-9-15-58(62)95-50-26-18-46(44-87)19-27-50)68(80-70)82-73-65-57(42-76-43-61(65)98-51-28-20-47(45-88)21-29-51)69(84-73)83-72-64-56(67(79-71)81-72)14-11-17-60(64)97-53-32-24-49(25-33-53)75(90)86(36-40-93-7-3)37-41-94-8-4;1-5-72(6-2)63(73)38-22-28-41(29-23-38)78-49-19-11-16-46-52(49)61-67-57(46)65-55-44-14-9-10-15-45(44)56(64-55)66-60-53-47(17-12-20-50(53)79-42-30-24-39(25-31-42)74-34-36-76-7-3)58(68-60)70-62-54-48(59(69-61)71-62)18-13-21-51(54)80-43-32-26-40(27-33-43)75-35-37-77-8-4;1-68-54(65)29-17-23-32(24-18-29)71-40-14-6-11-37-43(40)52-60-48(37)58-46-35-9-4-5-10-36(35)47(57-46)59-51-44-38(12-7-15-41(44)72-33-25-19-30(20-26-33)55(66)69-2)49(61-51)63-53-45-39(50(62-52)64-53)13-8-16-42(45)73-34-27-21-31(22-28-34)56(67)70-3;14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-4-14-10-7-13(8-11-15-5-2)9-12-16-6-3;1-3-9-7-5-6-8-10-4-2;1-2-6-4-3-5;1-5(2,3)4;;;/h9-33,42-45H,5-8,34-41H2,1-4H3;9-33H,5-8,34-37H2,1-4H3;4-28H,1-3H3;1-10H,(H3,14,15,16);4-12H2,1-3H3;3-8H2,1-2H3;5H,2-4H2,1H3;1H3,(H,2,3,4);;;/q3*-2;;;;-1;;3*+2/p+1.
What are the key properties of tricopper;[amino(anilino)methylidene]-phenylazanium;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;1,4-diethoxybutane;2-ethoxyethylazanide;methanesulfonate;methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate;tris(2-ethoxyethyl)azanium?
tricopper;[amino(anilino)methylidene]-phenylazanium;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;1,4-diethoxybutane;2-ethoxyethylazanide;methanesulfonate;methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate;tris(2-ethoxyethyl)azanium has a molecular weight of 4499.07 g/mol, XLogP of 44.93, 80 rotatable bonds, 4 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;[amino(anilino)methylidene]-phenylazanium;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;1,4-diethoxybutane;2-ethoxyethylazanide;methanesulfonate;methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate;tris(2-ethoxyethyl)azanium is sourced from PubChem (CID 157482526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).