copper;32-(trihydroxy-λ4-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(36),32,34-nonadecaene-5-sulfonic acid

C32H18CuN8O6S2-2 — CID 23556125

About copper;32-(trihydroxy-λ4-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(36),32,34-nonadecaene-5-sulfonic acid

copper;32-(trihydroxy-λ4-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(36),32,34-nonadecaene-5-sulfonic acid (PubChem CID 23556125) has the molecular formula C32H18CuN8O6S2-2 and a molecular weight of 738.23 g/mol. Its IUPAC name is copper;32-(trihydroxy-λ4-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(36),32,34-nonadecaene-5-sulfonic acid.

Molecular Properties

• Compound Name: copper;32-(trihydroxy-λ4-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(36),32,34-nonadecaene-5-sulfonic acid
• PubChem CID: 23556125
• Molecular Formula: C32H18CuN8O6S2-2
• Molecular Weight: 738.23 g/mol
• Exact Mass: 737.01
• IUPAC Name: copper;32-(trihydroxy-λ4-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(36),32,34-nonadecaene-5-sulfonic acid
• SMILES: O=S(=O)(O)c1cccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c12)-c1cccc(S(O)(O)O)c1-6)c1ccccc51)-c1ccccc1-4.[Cu]
• InChI: InChI=1S/C32H18N8O6S2.Cu/c41-47(42,43)21-13-5-11-19-23(21)32-38-29(19)36-27-16-8-2-1-7-15(16)25(34-27)33-26-17-9-3-4-10-18(17)28(35-26)37-31-24-20(30(39-31)40-32)12-6-14-22(24)48(44,45)46;/h1-14H,(H4-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);/q-2
• InChIKey: MQLAKOMWMBWQFZ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 220.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.23
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper;32-(trihydroxy-λ4-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(36),32,34-nonadecaene-5-sulfonic acid?

The IUPAC name of copper;32-(trihydroxy-λ4-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(36),32,34-nonadecaene-5-sulfonic acid (CID 23556125) is copper;32-(trihydroxy-λ4-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(36),32,34-nonadecaene-5-sulfonic acid.

What is the SMILES notation for copper;32-(trihydroxy-λ4-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(36),32,34-nonadecaene-5-sulfonic acid?

The canonical SMILES for copper;32-(trihydroxy-λ4-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(36),32,34-nonadecaene-5-sulfonic acid is O=S(=O)(O)c1cccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c12)-c1cccc(S(O)(O)O)c1-6)c1ccccc51)-c1ccccc1-4.[Cu].

What is the InChIKey of copper;32-(trihydroxy-λ4-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(36),32,34-nonadecaene-5-sulfonic acid?

The InChIKey is MQLAKOMWMBWQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N8O6S2.Cu/c41-47(42,43)21-13-5-11-19-23(21)32-38-29(19)36-27-16-8-2-1-7-15(16)25(34-27)33-26-17-9-3-4-10-18(17)28(35-26)37-31-24-20(30(39-31)40-32)12-6-14-22(24)48(44,45)46;/h1-14H,(H4-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);/q-2;.

What are the key properties of copper;32-(trihydroxy-λ4-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(36),32,34-nonadecaene-5-sulfonic acid?

copper;32-(trihydroxy-λ4-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(36),32,34-nonadecaene-5-sulfonic acid has a molecular weight of 738.23 g/mol, XLogP of 5.95, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for copper;32-(trihydroxy-λ4-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(36),32,34-nonadecaene-5-sulfonic acid is sourced from PubChem (CID 23556125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).