copper 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C88H64CuN8O8S8 — CID 58794677

IUPACcopper 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCOc1ccc(Sc2ccc(Sc3ccc(OC)cc3)c3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2c(Sc6ccc(OC)cc6)ccc(Sc6ccc(OC)cc6)c52)-c2c(Sc5ccc(OC)cc5)ccc(Sc5ccc(OC)cc5)c2-4)c2c(Sc4ccc(OC)cc4)ccc(Sc4ccc(OC)cc4)c32)cc1.[Cu+2]
InChIInChI=1S/C88H64N8O8S8.Cu/c1-97-49-9-25-57(26-10-49)105-65-41-42-66(106-58-27-11-50(98-2)12-28-58)74-73(65)81-89-82(74)94-84-77-69(109-61-33-17-53(101-5)18-34-61)45-46-70(110-62-35-19-54(102-6)20-36-62)78(77)86(91-84)96-88-80-72(112-64-39-23-56(104-8)24-40-64)48-47-71(111-63-37-21-55(103-7)22-38-63)79(80)87(92-88)95-85-76-68(108-60-31-15-52(100-4)16-32-60)44-43-67(75(76)83(90-85)93-81)107-59-29-13-51(99-3)14-30-59;/h9-48H,1-8H3;/q-2;+2
InChIKeyAYHLCTHWXRAJIX-UHFFFAOYSA-N
MW1681.61 g/mol
LogP23.40
Rot. Bonds24

About copper 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

copper 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 58794677) has the molecular formula C88H64CuN8O8S8 and a molecular weight of 1681.61 g/mol. Its IUPAC name is copper 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Namecopper 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
PubChem CID58794677
Molecular FormulaC88H64CuN8O8S8
Molecular Weight1681.61 g/mol
Exact Mass1679.19
IUPAC Namecopper 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCOc1ccc(Sc2ccc(Sc3ccc(OC)cc3)c3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2c(Sc6ccc(OC)cc6)ccc(Sc6ccc(OC)cc6)c52)-c2c(Sc5ccc(OC)cc5)ccc(Sc5ccc(OC)cc5)c2-4)c2c(Sc4ccc(OC)cc4)ccc(Sc4ccc(OC)cc4)c32)cc1.[Cu+2]
InChIInChI=1S/C88H64N8O8S8.Cu/c1-97-49-9-25-57(26-10-49)105-65-41-42-66(106-58-27-11-50(98-2)12-28-58)74-73(65)81-89-82(74)94-84-77-69(109-61-33-17-53(101-5)18-34-61)45-46-70(110-62-35-19-54(102-6)20-36-62)78(77)86(91-84)96-88-80-72(112-64-39-23-56(104-8)24-40-64)48-47-71(111-63-37-21-55(103-7)22-38-63)79(80)87(92-88)95-85-76-68(108-60-31-15-52(100-4)16-32-60)44-43-67(75(76)83(90-85)93-81)107-59-29-13-51(99-3)14-30-59;/h9-48H,1-8H3;/q-2;+2
InChIKeyAYHLCTHWXRAJIX-UHFFFAOYSA-N
XLogP23.40
TPSA179.38 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001681.61
LogP ≤ 523.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze copper 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene with MolForge

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Related Compounds

CID 135065233
CID 135065233
Cobalt(2+);5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 176424728
Nickel(2+);5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 176424729
ZINC 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 176424730
3,6,12,15,21,24,30,33-Octakis[(4-methoxyphenyl)sulfanyl]-9,18,27,36,37,39,40,41-octaza-38lambda2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene
CID 176424731
5,8,14,17,23,26,32,35-Octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 58794678
Copper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;tetrakis(1-methoxy-3-pentadecylbenzene)
CID 158579844
Copper;methanesulfonic acid;5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;tetrakis(trioxidanylsulfanylmethane)
CID 161134912
12-Chloro-5,7,16,19,25,28-hexakis[(4-methoxyphenyl)sulfanyl]-2,11,13,22,30,31-hexaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1,3,5,7,9,14(31),15,17,19,21,23(30),24,26,28-tetradecaene
CID 101888598
5,8,14,17,23,26-Hexakis[(4-methoxyphenyl)sulfanyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19(29),21(28),22,24,26-tetradecaene
CID 102108354
5,8,14,17,23,26-Hexakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,30-pentaza-28-azoniaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19(29),21(28),22,24,26-tetradecaene
CID 122399599
5,14,23,32-Tetrakis[(3,4-dimethoxyphenyl)sulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 177534353

Frequently Asked Questions

What is the IUPAC name of copper 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The IUPAC name of copper 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 58794677) is copper 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for copper 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for copper 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is COc1ccc(Sc2ccc(Sc3ccc(OC)cc3)c3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2c(Sc6ccc(OC)cc6)ccc(Sc6ccc(OC)cc6)c52)-c2c(Sc5ccc(OC)cc5)ccc(Sc5ccc(OC)cc5)c2-4)c2c(Sc4ccc(OC)cc4)ccc(Sc4ccc(OC)cc4)c32)cc1.[Cu+2].
What is the InChIKey of copper 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The InChIKey is AYHLCTHWXRAJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H64N8O8S8.Cu/c1-97-49-9-25-57(26-10-49)105-65-41-42-66(106-58-27-11-50(98-2)12-28-58)74-73(65)81-89-82(74)94-84-77-69(109-61-33-17-53(101-5)18-34-61)45-46-70(110-62-35-19-54(102-6)20-36-62)78(77)86(91-84)96-88-80-72(112-64-39-23-56(104-8)24-40-64)48-47-71(111-63-37-21-55(103-7)22-38-63)79(80)87(92-88)95-85-76-68(108-60-31-15-52(100-4)16-32-60)44-43-67(75(76)83(90-85)93-81)107-59-29-13-51(99-3)14-30-59;/h9-48H,1-8H3;/q-2;+2.
What are the key properties of copper 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
copper 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 1681.61 g/mol, XLogP of 23.40, 24 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for copper 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 58794677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).