zinc 34-tert-butyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24-trisulfonic acid

C36H24N8O9S3Zn — CID 75012728

IUPACzinc 34-tert-butyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24-trisulfonic acid
SMILESCC(C)(C)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(S(=O)(=O)O)ccc41)-c1cc(S(=O)(=O)O)ccc1-3)c1cc(S(=O)(=O)O)ccc21.[Zn+2]
InChIInChI=1S/C36H24N8O9S3.Zn/c1-36(2,3)16-4-8-20-24(12-16)32-38-28(20)37-29-21-9-5-17(54(45,46)47)13-25(21)33(39-29)40-30-22-10-6-18(55(48,49)50)14-26(22)34(41-30)42-31-23-11-7-19(56(51,52)53)15-27(23)35(43-31)44-32;/h4-15H,1-3H3,(H3-2,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53);/q-2;+2
InChIKeyWFDAJUVUZKHZOR-UHFFFAOYSA-N
MW874.23 g/mol
LogP5.16
Rot. Bonds3

About zinc 34-tert-butyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24-trisulfonic acid

zinc 34-tert-butyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24-trisulfonic acid (PubChem CID 75012728) has the molecular formula C36H24N8O9S3Zn and a molecular weight of 874.23 g/mol. Its IUPAC name is zinc 34-tert-butyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24-trisulfonic acid.

Molecular Properties

Compound Namezinc 34-tert-butyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24-trisulfonic acid
PubChem CID75012728
Molecular FormulaC36H24N8O9S3Zn
Molecular Weight874.23 g/mol
Exact Mass872.01
IUPAC Namezinc 34-tert-butyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24-trisulfonic acid
SMILESCC(C)(C)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(S(=O)(=O)O)ccc41)-c1cc(S(=O)(=O)O)ccc1-3)c1cc(S(=O)(=O)O)ccc21.[Zn+2]
InChIInChI=1S/C36H24N8O9S3.Zn/c1-36(2,3)16-4-8-20-24(12-16)32-38-28(20)37-29-21-9-5-17(54(45,46)47)13-25(21)33(39-29)40-30-22-10-6-18(55(48,49)50)14-26(22)34(41-30)42-31-23-11-7-19(56(51,52)53)15-27(23)35(43-31)44-32;/h4-15H,1-3H3,(H3-2,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53);/q-2;+2
InChIKeyWFDAJUVUZKHZOR-UHFFFAOYSA-N
XLogP5.16
TPSA268.65 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.23
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze zinc 34-tert-butyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24-trisulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc 34-tert-butyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?
The IUPAC name of zinc 34-tert-butyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24-trisulfonic acid (CID 75012728) is zinc 34-tert-butyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24-trisulfonic acid.
What is the SMILES notation for zinc 34-tert-butyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?
The canonical SMILES for zinc 34-tert-butyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24-trisulfonic acid is CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(S(=O)(=O)O)ccc41)-c1cc(S(=O)(=O)O)ccc1-3)c1cc(S(=O)(=O)O)ccc21.[Zn+2].
What is the InChIKey of zinc 34-tert-butyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?
The InChIKey is WFDAJUVUZKHZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N8O9S3.Zn/c1-36(2,3)16-4-8-20-24(12-16)32-38-28(20)37-29-21-9-5-17(54(45,46)47)13-25(21)33(39-29)40-30-22-10-6-18(55(48,49)50)14-26(22)34(41-30)42-31-23-11-7-19(56(51,52)53)15-27(23)35(43-31)44-32;/h4-15H,1-3H3,(H3-2,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53);/q-2;+2.
What are the key properties of zinc 34-tert-butyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?
zinc 34-tert-butyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24-trisulfonic acid has a molecular weight of 874.23 g/mol, XLogP of 5.16, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 34-tert-butyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24-trisulfonic acid is sourced from PubChem (CID 75012728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).