copper;tetrasodium;bis(1-tert-butyl-3-methoxybenzene-4-ide);bis(4-tert-butyl-2-methoxybenzenesulfonate);2-(3-tert-butylphenoxy)-6-isocyanobenzonitrile;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(sulfur trioxide)

C94H92CuN10Na4O20S5 — CID 157459220

About copper;tetrasodium;bis(1-tert-butyl-3-methoxybenzene-4-ide);bis(4-tert-butyl-2-methoxybenzenesulfonate);2-(3-tert-butylphenoxy)-6-isocyanobenzonitrile;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(sulfur trioxide)

copper;tetrasodium;bis(1-tert-butyl-3-methoxybenzene-4-ide);bis(4-tert-butyl-2-methoxybenzenesulfonate);2-(3-tert-butylphenoxy)-6-isocyanobenzonitrile;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(sulfur trioxide) (PubChem CID 157459220) has the molecular formula C94H92CuN10Na4O20S5 and a molecular weight of 1997.66 g/mol. Its IUPAC name is copper;tetrasodium;bis(1-tert-butyl-3-methoxybenzene-4-ide);bis(4-tert-butyl-2-methoxybenzenesulfonate);2-(3-tert-butylphenoxy)-6-isocyanobenzonitrile;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(sulfur trioxide).

Molecular Properties

• Compound Name: copper;tetrasodium;bis(1-tert-butyl-3-methoxybenzene-4-ide);bis(4-tert-butyl-2-methoxybenzenesulfonate);2-(3-tert-butylphenoxy)-6-isocyanobenzonitrile;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(sulfur trioxide)
• PubChem CID: 157459220
• Molecular Formula: C94H92CuN10Na4O20S5
• Molecular Weight: 1997.66 g/mol
• Exact Mass: 1995.40
• IUPAC Name: copper;tetrasodium;bis(1-tert-butyl-3-methoxybenzene-4-ide);bis(4-tert-butyl-2-methoxybenzenesulfonate);2-(3-tert-butylphenoxy)-6-isocyanobenzonitrile;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(sulfur trioxide)
• SMILES: COc1[c-]ccc(C(C)(C)C)c1.COc1[c-]ccc(C(C)(C)C)c1.COc1cc(C(C)(C)C)ccc1S(=O)(=O)[O-].COc1cc(C(C)(C)C)ccc1S(=O)(=O)[O-].O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[C-]#[N+]c1cccc(Oc2cccc(C(C)(C)C)c2)c1C#N.[Cu+2].[Na+].[Na+].[Na+].[Na+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C32H16N8.C18H16N2O.2C11H16O4S.2C11H15O.Cu.4Na.3O3S/c1-2-10-18-17(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;1-18(2,3)13-7-5-8-14(11-13)21-17-10-6-9-16(20-4)15(17)12-19;2*1-11(2,3)8-5-6-10(16(12,13)14)9(7-8)15-4;2*1-11(2,3)9-6-5-7-10(8-9)12-4;;;;;;3*1-4(2)3/h1-16H;5-11H,1-3H3;2*5-7H,1-4H3,(H,12,13,14);2*5-6,8H,1-4H3;;;;;;;;/q-2;;;;2*-1;+2;4*+1;;;/p-2
• InChIKey: DTZFXXFIEGGWFW-UHFFFAOYSA-L
• XLogP: 5.71
• TPSA: 447.87 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 8
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1997.66
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;tetrasodium;bis(1-tert-butyl-3-methoxybenzene-4-ide);bis(4-tert-butyl-2-methoxybenzenesulfonate);2-(3-tert-butylphenoxy)-6-isocyanobenzonitrile;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(sulfur trioxide)?

The IUPAC name of copper;tetrasodium;bis(1-tert-butyl-3-methoxybenzene-4-ide);bis(4-tert-butyl-2-methoxybenzenesulfonate);2-(3-tert-butylphenoxy)-6-isocyanobenzonitrile;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(sulfur trioxide) (CID 157459220) is copper;tetrasodium;bis(1-tert-butyl-3-methoxybenzene-4-ide);bis(4-tert-butyl-2-methoxybenzenesulfonate);2-(3-tert-butylphenoxy)-6-isocyanobenzonitrile;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(sulfur trioxide).

What is the SMILES notation for copper;tetrasodium;bis(1-tert-butyl-3-methoxybenzene-4-ide);bis(4-tert-butyl-2-methoxybenzenesulfonate);2-(3-tert-butylphenoxy)-6-isocyanobenzonitrile;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(sulfur trioxide)?

The canonical SMILES for copper;tetrasodium;bis(1-tert-butyl-3-methoxybenzene-4-ide);bis(4-tert-butyl-2-methoxybenzenesulfonate);2-(3-tert-butylphenoxy)-6-isocyanobenzonitrile;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(sulfur trioxide) is COc1[c-]ccc(C(C)(C)C)c1.COc1[c-]ccc(C(C)(C)C)c1.COc1cc(C(C)(C)C)ccc1S(=O)(=O)[O-].COc1cc(C(C)(C)C)ccc1S(=O)(=O)[O-].O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[C-]#[N+]c1cccc(Oc2cccc(C(C)(C)C)c2)c1C#N.[Cu+2].[Na+].[Na+].[Na+].[Na+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of copper;tetrasodium;bis(1-tert-butyl-3-methoxybenzene-4-ide);bis(4-tert-butyl-2-methoxybenzenesulfonate);2-(3-tert-butylphenoxy)-6-isocyanobenzonitrile;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(sulfur trioxide)?

The InChIKey is DTZFXXFIEGGWFW-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H16N8.C18H16N2O.2C11H16O4S.2C11H15O.Cu.4Na.3O3S/c1-2-10-18-17(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;1-18(2,3)13-7-5-8-14(11-13)21-17-10-6-9-16(20-4)15(17)12-19;2*1-11(2,3)8-5-6-10(16(12,13)14)9(7-8)15-4;2*1-11(2,3)9-6-5-7-10(8-9)12-4;;;;;;3*1-4(2)3/h1-16H;5-11H,1-3H3;2*5-7H,1-4H3,(H,12,13,14);2*5-6,8H,1-4H3;;;;;;;;/q-2;;;;2*-1;+2;4*+1;;;/p-2.

What are the key properties of copper;tetrasodium;bis(1-tert-butyl-3-methoxybenzene-4-ide);bis(4-tert-butyl-2-methoxybenzenesulfonate);2-(3-tert-butylphenoxy)-6-isocyanobenzonitrile;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(sulfur trioxide)?

copper;tetrasodium;bis(1-tert-butyl-3-methoxybenzene-4-ide);bis(4-tert-butyl-2-methoxybenzenesulfonate);2-(3-tert-butylphenoxy)-6-isocyanobenzonitrile;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(sulfur trioxide) has a molecular weight of 1997.66 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for copper;tetrasodium;bis(1-tert-butyl-3-methoxybenzene-4-ide);bis(4-tert-butyl-2-methoxybenzenesulfonate);2-(3-tert-butylphenoxy)-6-isocyanobenzonitrile;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(sulfur trioxide) is sourced from PubChem (CID 157459220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).