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;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;oxidoperoxysulfanylmethane;bis(tris(2-ethoxyethyl)azanium)
C232H225Cu3N33O26S13+2 — CID 158427856
Data last refreshed: (MolForge compound catalog, from PubChem)
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;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;oxidoperoxysulfanylmethane;bis(tris(2-ethoxyethyl)azanium)
SMILESCCOCCN(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+](CCOCC)CCOCC.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.CSOO[O-].N/C(Nc1ccccc1)=[NH+]\c1ccccc1.[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/C75H65N11O8S4.C63H53N9O3S5.C56H34N8O6S3.C13H13N3.2C12H27NO3.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;2*1-4-14-10-7-13(8-11-15-5-2)9-12-16-6-3;1-5-4-3-2;;;/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);2*4-12H2,1-3H3;2H,1H3;;;/q3*-2;;;;;3*+2/p+2
InChIKeyHBGWVPYSVGTEFH-UHFFFAOYSA-P
MW4499.07 g/mol
LogP42.32
Rot. Bonds84
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;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;oxidoperoxysulfanylmethane;bis(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;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;oxidoperoxysulfanylmethane;bis(tris(2-ethoxyethyl)azanium) (PubChem CID 158427856) has the molecular formula C232H225Cu3N33O26S13+2 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;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;oxidoperoxysulfanylmethane;bis(tris(2-ethoxyethyl)azanium).
Molecular Properties
| Compound Name | 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;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;oxidoperoxysulfanylmethane;bis(tris(2-ethoxyethyl)azanium) |
|---|---|
| PubChem CID | 158427856 |
| Molecular Formula | C232H225Cu3N33O26S13+2 |
| Molecular Weight | 4499.07 g/mol |
| Exact Mass | 4493.15 |
| IUPAC Name | 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;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;oxidoperoxysulfanylmethane;bis(tris(2-ethoxyethyl)azanium) |
| SMILES | 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+](CCOCC)CCOCC.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.CSOO[O-].N/C(Nc1ccccc1)=[NH+]\c1ccccc1.[Cu+2].[Cu+2].[Cu+2] |
| InChI | InChI=1S/C75H65N11O8S4.C63H53N9O3S5.C56H34N8O6S3.C13H13N3.2C12H27NO3.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;2*1-4-14-10-7-13(8-11-15-5-2)9-12-16-6-3;1-5-4-3-2;;;/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);2*4-12H2,1-3H3;2H,1H3;;;/q3*-2;;;;;3*+2/p+2 |
| InChIKey | HBGWVPYSVGTEFH-UHFFFAOYSA-P |
| XLogP | 42.32 |
| TPSA | 716.66 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 58 |
| Rotatable Bonds | 84 |
| Heavy Atoms | 307 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4499.07 |
| LogP ≤ 5 | 42.32 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 58 |
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;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;oxidoperoxysulfanylmethane;bis(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;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;oxidoperoxysulfanylmethane;bis(tris(2-ethoxyethyl)azanium) (CID 158427856) 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;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;oxidoperoxysulfanylmethane;bis(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;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;oxidoperoxysulfanylmethane;bis(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;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;oxidoperoxysulfanylmethane;bis(tris(2-ethoxyethyl)azanium) is 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+](CCOCC)CCOCC.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.CSOO[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;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;oxidoperoxysulfanylmethane;bis(tris(2-ethoxyethyl)azanium)?
The InChIKey is HBGWVPYSVGTEFH-UHFFFAOYSA-P. The full InChI is InChI=1S/C75H65N11O8S4.C63H53N9O3S5.C56H34N8O6S3.C13H13N3.2C12H27NO3.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;2*1-4-14-10-7-13(8-11-15-5-2)9-12-16-6-3;1-5-4-3-2;;;/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);2*4-12H2,1-3H3;2H,1H3;;;/q3*-2;;;;;3*+2/p+2.
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;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;oxidoperoxysulfanylmethane;bis(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;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;oxidoperoxysulfanylmethane;bis(tris(2-ethoxyethyl)azanium) has a molecular weight of 4499.07 g/mol, XLogP of 42.32, 84 rotatable bonds, 5 hydrogen bond donors, and 58 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;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;oxidoperoxysulfanylmethane;bis(tris(2-ethoxyethyl)azanium) is sourced from PubChem (CID 158427856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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