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)

C189H119Cu5N40Na5O20S5 — CID 158744933

IUPACpentacopper;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)
SMILESCOCCCS(=O)(=O)[O-].COCCCS(=O)(=O)[O-].COc1ccc(S(=O)(=O)[O-])cc1.COc1ccc(S(=O)(=O)[O-])cc1.COc1ccc(S(=O)(=O)[O-])cc1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Na+].[Na+].[Na+].[Na+].[Na+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/5C32H16N8.3C7H8O4S.2C4H10O4S.5Cu.5Na/c5*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;3*1-11-6-2-4-7(5-3-6)12(8,9)10;2*1-8-3-2-4-9(5,6)7;;;;;;;;;;/h5*1-16H;3*2-5H,1H3,(H,8,9,10);2*2-4H2,1H3,(H,5,6,7);;;;;;;;;;/q5*-2;;;;;;5*+2;5*+1/p-5
InChIKeyIMTPRGOVEJVLNL-UHFFFAOYSA-I
MW3863.31 g/mol
LogP16.58
Rot. Bonds14

About 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)

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) (PubChem CID 158744933) has the molecular formula C189H119Cu5N40Na5O20S5 and a molecular weight of 3863.31 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namepentacopper;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)
PubChem CID158744933
Molecular FormulaC189H119Cu5N40Na5O20S5
Molecular Weight3863.31 g/mol
Exact Mass3857.41
IUPAC Namepentacopper;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)
SMILESCOCCCS(=O)(=O)[O-].COCCCS(=O)(=O)[O-].COc1ccc(S(=O)(=O)[O-])cc1.COc1ccc(S(=O)(=O)[O-])cc1.COc1ccc(S(=O)(=O)[O-])cc1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Na+].[Na+].[Na+].[Na+].[Na+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/5C32H16N8.3C7H8O4S.2C4H10O4S.5Cu.5Na/c5*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;3*1-11-6-2-4-7(5-3-6)12(8,9)10;2*1-8-3-2-4-9(5,6)7;;;;;;;;;;/h5*1-16H;3*2-5H,1H3,(H,8,9,10);2*2-4H2,1H3,(H,5,6,7);;;;;;;;;;/q5*-2;;;;;;5*+2;5*+1/p-5
InChIKeyIMTPRGOVEJVLNL-UHFFFAOYSA-I
XLogP16.58
TPSA859.85 Ų
H-Bond Donors
H-Bond Acceptors50
Rotatable Bonds14
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003863.31
LogP ≤ 516.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1050

Analyze 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) with MolForge

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Related Compounds

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CID 58212242
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CID 58232946
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CID 140661902
Copper;dizinc;anisole;ethane;tris(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 157061795
CID 157203164
CID 157203164
Anisole;tetrakis(12-chloro-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);methoxymethylbenzene;methylsulfanylbenzene;toluene
CID 157877585
Hexacopper;tetralithium;tridecasodium;octakis(1-tert-butyl-3-methoxybenzene-4-ide);tris(4-tert-butyl-2-methoxybenzenesulfonate);hexakis(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);methanesulfonate;bis(nonane-1,9-disulfonate);octakis(sulfur trioxide)
CID 157980175
Anisole;ethane;tris(2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene);tris(2-methoxyethylbenzene);bis(1-methoxyoctane);bis(nonane);tris(oxovanadium(2+));dihydrate
CID 158141509
Tetracopper;hexasodium;2,4-dimethoxybenzene-5-ide-1-sulfonate;tetrakis(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);4-methoxy-2,6-dimethylbenzenesulfonate;4-methoxy-3,5-dimethylbenzenesulfonate;4-methoxynaphthalene-2,7-disulfonate;sulfur trioxide
CID 158194925
CID 158631980
CID 158631980
Dicopper;octasodium;bis(1-ethyl-3-methoxybenzene-4-ide);bis(4-ethyl-2-methoxybenzenesulfonate);bis(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);bis(1-methoxy-3-propan-2-ylbenzene-6-ide);bis(2-methoxy-4-propan-2-ylbenzenesulfonate);tetrakis(sulfur trioxide)
CID 159000475

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is COCCCS(=O)(=O)[O-].COCCCS(=O)(=O)[O-].COc1ccc(S(=O)(=O)[O-])cc1.COc1ccc(S(=O)(=O)[O-])cc1.COc1ccc(S(=O)(=O)[O-])cc1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Na+].[Na+].[Na+].[Na+].[Na+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of 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)?
The InChIKey is IMTPRGOVEJVLNL-UHFFFAOYSA-I. The full InChI is InChI=1S/5C32H16N8.3C7H8O4S.2C4H10O4S.5Cu.5Na/c5*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;3*1-11-6-2-4-7(5-3-6)12(8,9)10;2*1-8-3-2-4-9(5,6)7;;;;;;;;;;/h5*1-16H;3*2-5H,1H3,(H,8,9,10);2*2-4H2,1H3,(H,5,6,7);;;;;;;;;;/q5*-2;;;;;;5*+2;5*+1/p-5.
What are the key properties of 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)?
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) has a molecular weight of 3863.31 g/mol, XLogP of 16.58, 14 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 158744933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).