zinc 36-tert-butyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-6,16,24-trisulfonic acid

C40H28N8O9S3Zn+2 — CID 135410144

About zinc 36-tert-butyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-6,16,24-trisulfonic acid

zinc 36-tert-butyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-6,16,24-trisulfonic acid (PubChem CID 135410144) has the molecular formula C40H28N8O9S3Zn+2 and a molecular weight of 926.30 g/mol. Its IUPAC name is zinc 36-tert-butyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-6,16,24-trisulfonic acid.

Molecular Properties

• Compound Name: zinc 36-tert-butyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-6,16,24-trisulfonic acid
• PubChem CID: 135410144
• Molecular Formula: C40H28N8O9S3Zn+2
• Molecular Weight: 926.30 g/mol
• Exact Mass: 924.04
• IUPAC Name: zinc 36-tert-butyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-6,16,24-trisulfonic acid
• SMILES: CC(C)(C)c1ccc2cc3c(cc2c1)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(S(=O)(=O)O)ccc41)-c1ccc(S(=O)(=O)O)cc1-3)c1cc(S(=O)(=O)O)ccc21.[Zn+2]
• InChI: InChI=1S/C40H28N8O9S3.Zn/c1-40(2,3)20-5-4-18-13-27-28(14-19(18)12-20)36-46-35(27)42-34-26-11-8-23(60(55,56)57)17-31(26)39(45-34)48-38-30-16-22(59(52,53)54)7-10-25(30)33(44-38)41-32-24-9-6-21(58(49,50)51)15-29(24)37(43-32)47-36;/h4-17H,1-3H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,41,42,43,44,45,46,47,48);/q;+2
• InChIKey: SOIGYNSCTZRMQN-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 272.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.30
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 36-tert-butyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-6,16,24-trisulfonic acid?

The IUPAC name of zinc 36-tert-butyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-6,16,24-trisulfonic acid (CID 135410144) is zinc 36-tert-butyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-6,16,24-trisulfonic acid.

What is the SMILES notation for zinc 36-tert-butyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-6,16,24-trisulfonic acid?

The canonical SMILES for zinc 36-tert-butyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-6,16,24-trisulfonic acid is CC(C)(C)c1ccc2cc3c(cc2c1)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(S(=O)(=O)O)ccc41)-c1ccc(S(=O)(=O)O)cc1-3)c1cc(S(=O)(=O)O)ccc21.[Zn+2].

What is the InChIKey of zinc 36-tert-butyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-6,16,24-trisulfonic acid?

The InChIKey is SOIGYNSCTZRMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N8O9S3.Zn/c1-40(2,3)20-5-4-18-13-27-28(14-19(18)12-20)36-46-35(27)42-34-26-11-8-23(60(55,56)57)17-31(26)39(45-34)48-38-30-16-22(59(52,53)54)7-10-25(30)33(44-38)41-32-24-9-6-21(58(49,50)51)15-29(24)37(43-32)47-36;/h4-17H,1-3H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,41,42,43,44,45,46,47,48);/q;+2.

What are the key properties of zinc 36-tert-butyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-6,16,24-trisulfonic acid?

zinc 36-tert-butyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-6,16,24-trisulfonic acid has a molecular weight of 926.30 g/mol, XLogP of 7.06, 3 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 36-tert-butyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-6,16,24-trisulfonic acid is sourced from PubChem (CID 135410144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).