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-1,3,5,7,9,11,13(18),14,16,19(43),20,22(27),23,25,28,30(41),31(40),32,34,36,38-henicosaene-6,15,24-trisulfonic acid

C40H28N8O9S3 — CID 136505353

About 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-1,3,5,7,9,11,13(18),14,16,19(43),20,22(27),23,25,28,30(41),31(40),32,34,36,38-henicosaene-6,15,24-trisulfonic acid

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-1,3,5,7,9,11,13(18),14,16,19(43),20,22(27),23,25,28,30(41),31(40),32,34,36,38-henicosaene-6,15,24-trisulfonic acid (PubChem CID 136505353) has the molecular formula C40H28N8O9S3 and a molecular weight of 860.91 g/mol. Its IUPAC name is 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-1,3,5,7,9,11,13(18),14,16,19(43),20,22(27),23,25,28,30(41),31(40),32,34,36,38-henicosaene-6,15,24-trisulfonic acid.

Molecular Properties

• Compound Name: 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-1,3,5,7,9,11,13(18),14,16,19(43),20,22(27),23,25,28,30(41),31(40),32,34,36,38-henicosaene-6,15,24-trisulfonic acid
• PubChem CID: 136505353
• Molecular Formula: C40H28N8O9S3
• Molecular Weight: 860.91 g/mol
• Exact Mass: 860.11
• IUPAC Name: 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-1,3,5,7,9,11,13(18),14,16,19(43),20,22(27),23,25,28,30(41),31(40),32,34,36,38-henicosaene-6,15,24-trisulfonic acid
• SMILES: CC(C)(C)c1ccc2cc3c(cc2c1)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(S(=O)(=O)O)ccc41)-c1cc(S(=O)(=O)O)ccc1-3)c1cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C40H28N8O9S3/c1-40(2,3)20-5-4-18-13-27-28(14-19(18)12-20)36-47-35(27)41-32-24-9-6-21(58(49,50)51)15-29(24)37(42-32)43-33-25-10-7-22(59(52,53)54)16-30(25)38(44-33)45-34-26-11-8-23(60(55,56)57)17-31(26)39(46-34)48-36/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)
• InChIKey: DYUQBPHGTVSPRI-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 272.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.91
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-1,3,5,7,9,11,13(18),14,16,19(43),20,22(27),23,25,28,30(41),31(40),32,34,36,38-henicosaene-6,15,24-trisulfonic acid?

The IUPAC name of 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-1,3,5,7,9,11,13(18),14,16,19(43),20,22(27),23,25,28,30(41),31(40),32,34,36,38-henicosaene-6,15,24-trisulfonic acid (CID 136505353) is 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-1,3,5,7,9,11,13(18),14,16,19(43),20,22(27),23,25,28,30(41),31(40),32,34,36,38-henicosaene-6,15,24-trisulfonic acid.

What is the SMILES notation for 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-1,3,5,7,9,11,13(18),14,16,19(43),20,22(27),23,25,28,30(41),31(40),32,34,36,38-henicosaene-6,15,24-trisulfonic acid?

The canonical SMILES for 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-1,3,5,7,9,11,13(18),14,16,19(43),20,22(27),23,25,28,30(41),31(40),32,34,36,38-henicosaene-6,15,24-trisulfonic acid is CC(C)(C)c1ccc2cc3c(cc2c1)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(S(=O)(=O)O)ccc41)-c1cc(S(=O)(=O)O)ccc1-3)c1cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 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-1,3,5,7,9,11,13(18),14,16,19(43),20,22(27),23,25,28,30(41),31(40),32,34,36,38-henicosaene-6,15,24-trisulfonic acid?

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

What are the key properties of 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-1,3,5,7,9,11,13(18),14,16,19(43),20,22(27),23,25,28,30(41),31(40),32,34,36,38-henicosaene-6,15,24-trisulfonic acid?

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-1,3,5,7,9,11,13(18),14,16,19(43),20,22(27),23,25,28,30(41),31(40),32,34,36,38-henicosaene-6,15,24-trisulfonic acid has a molecular weight of 860.91 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 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-1,3,5,7,9,11,13(18),14,16,19(43),20,22(27),23,25,28,30(41),31(40),32,34,36,38-henicosaene-6,15,24-trisulfonic acid is sourced from PubChem (CID 136505353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).