copper 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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,15,24,33-tetrasulfonic acid

C32H16CuN8O12S4 — CID 59924538

About copper 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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,15,24,33-tetrasulfonic acid

copper 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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,15,24,33-tetrasulfonic acid (PubChem CID 59924538) has the molecular formula C32H16CuN8O12S4 and a molecular weight of 896.34 g/mol. Its IUPAC name is copper 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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,15,24,33-tetrasulfonic acid.

Molecular Properties

• Compound Name: copper 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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,15,24,33-tetrasulfonic acid
• PubChem CID: 59924538
• Molecular Formula: C32H16CuN8O12S4
• Molecular Weight: 896.34 g/mol
• Exact Mass: 894.91
• IUPAC Name: copper 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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,15,24,33-tetrasulfonic acid
• SMILES: O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1cccc(S(=O)(=O)O)c1-3)c1ccc(S(=O)(=O)O)cc21.[Cu+2]
• InChI: InChI=1S/C32H16N8O12S4.Cu/c41-53(42,43)13-4-7-16-20(10-13)29-33-25(16)35-30-22-12-15(55(47,48)49)6-9-18(22)27(37-30)39-32-24-19(2-1-3-23(24)56(50,51)52)28(40-32)38-31-21-11-14(54(44,45)46)5-8-17(21)26(34-29)36-31;/h1-12H,(H4-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);/q-2;+2
• InChIKey: CMYOSIPFSOPTRC-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 323.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.34
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper 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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,15,24,33-tetrasulfonic acid?

The IUPAC name of copper 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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,15,24,33-tetrasulfonic acid (CID 59924538) is copper 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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,15,24,33-tetrasulfonic acid.

What is the SMILES notation for copper 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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,15,24,33-tetrasulfonic acid?

The canonical SMILES for copper 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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,15,24,33-tetrasulfonic acid is O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1cccc(S(=O)(=O)O)c1-3)c1ccc(S(=O)(=O)O)cc21.[Cu+2].

What is the InChIKey of copper 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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,15,24,33-tetrasulfonic acid?

The InChIKey is CMYOSIPFSOPTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N8O12S4.Cu/c41-53(42,43)13-4-7-16-20(10-13)29-33-25(16)35-30-22-12-15(55(47,48)49)6-9-18(22)27(37-30)39-32-24-19(2-1-3-23(24)56(50,51)52)28(40-32)38-31-21-11-14(54(44,45)46)5-8-17(21)26(34-29)36-31;/h1-12H,(H4-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);/q-2;+2.

What are the key properties of copper 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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,15,24,33-tetrasulfonic acid?

copper 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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,15,24,33-tetrasulfonic acid has a molecular weight of 896.34 g/mol, XLogP of 3.11, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for copper 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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,15,24,33-tetrasulfonic acid is sourced from PubChem (CID 59924538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).