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)

C96H96CuN8O32S16 — CID 161134912

IUPACcopper;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)
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.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CSOOO.CSOOO.CSOOO.CSOOO.[Cu+2]
InChIInChI=1S/C88H64N8O8S8.8CH4O3S.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;4*1-5(2,3)4;4*1-5-4-3-2;/h9-48H,1-8H3;4*1H3,(H,2,3,4);4*2H,1H3;/q-2;;;;;;;;;+2
InChIKeyUMQYHWORRQFUAV-UHFFFAOYSA-N
MW2450.47 g/mol
LogP24.16
Rot. Bonds32

About 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)

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) (PubChem CID 161134912) has the molecular formula C96H96CuN8O32S16 and a molecular weight of 2450.47 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namecopper;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)
PubChem CID161134912
Molecular FormulaC96H96CuN8O32S16
Molecular Weight2450.47 g/mol
Exact Mass2447.10
IUPAC Namecopper;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)
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.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CSOOO.CSOOO.CSOOO.CSOOO.[Cu+2]
InChIInChI=1S/C88H64N8O8S8.8CH4O3S.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;4*1-5(2,3)4;4*1-5-4-3-2;/h9-48H,1-8H3;4*1H3,(H,2,3,4);4*2H,1H3;/q-2;;;;;;;;;+2
InChIKeyUMQYHWORRQFUAV-UHFFFAOYSA-N
XLogP24.16
TPSA551.62 Ų
H-Bond Donors8
H-Bond Acceptors46
Rotatable Bonds32
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002450.47
LogP ≤ 524.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 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) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
Pentacopper;pentasodium;pentakis(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);tris(4-methoxybenzenesulfonate);bis(3-methoxypropane-1-sulfonate)
CID 158744933
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
5,8,14,17,23,26-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-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene
CID 177556669

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) 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.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CSOOO.CSOOO.CSOOO.CSOOO.[Cu+2].
What is the InChIKey of 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)?
The InChIKey is UMQYHWORRQFUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H64N8O8S8.8CH4O3S.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;4*1-5(2,3)4;4*1-5-4-3-2;/h9-48H,1-8H3;4*1H3,(H,2,3,4);4*2H,1H3;/q-2;;;;;;;;;+2.
What are the key properties of 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)?
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) has a molecular weight of 2450.47 g/mol, XLogP of 24.16, 32 rotatable bonds, 8 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 161134912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).