4-[17,26,35-tris(4-sulfophenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),14,16,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]benzenesulfonic acid

C56H34N8O12S4 — CID 177488169

About 4-[17,26,35-tris(4-sulfophenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),14,16,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]benzenesulfonic acid

4-[17,26,35-tris(4-sulfophenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),14,16,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]benzenesulfonic acid (PubChem CID 177488169) has the molecular formula C56H34N8O12S4 and a molecular weight of 1139.20 g/mol. Its IUPAC name is 4-[17,26,35-tris(4-sulfophenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),14,16,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[17,26,35-tris(4-sulfophenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),14,16,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]benzenesulfonic acid
• PubChem CID: 177488169
• Molecular Formula: C56H34N8O12S4
• Molecular Weight: 1139.20 g/mol
• Exact Mass: 1138.12
• IUPAC Name: 4-[17,26,35-tris(4-sulfophenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),14,16,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1ccc(-c2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(-c6ccc(S(=O)(=O)O)cc6)c52)-c2c(-c5ccc(S(=O)(=O)O)cc5)cccc2-4)c2cccc(-c4ccc(S(=O)(=O)O)cc4)c32)cc1
• InChI: InChI=1S/C56H34N8O12S4/c65-77(66,67)33-21-13-29(14-22-33)37-5-1-9-41-45(37)53-58-49(41)57-50-42-10-2-7-39(31-17-25-35(26-18-31)79(71,72)73)47(42)55(59-50)64-56-48-40(32-19-27-36(28-20-32)80(74,75)76)8-4-12-44(48)52(63-56)62-54-46-38(6-3-11-43(46)51(60-53)61-54)30-15-23-34(24-16-30)78(68,69)70/h1-28H,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,57,58,59,60,61,62,63,64)
• InChIKey: SAIOEWKNGYMINL-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 326.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1139.20
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	6
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 4-[17,26,35-tris(4-sulfophenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),14,16,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]benzenesulfonic acid?

The IUPAC name of 4-[17,26,35-tris(4-sulfophenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),14,16,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]benzenesulfonic acid (CID 177488169) is 4-[17,26,35-tris(4-sulfophenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),14,16,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]benzenesulfonic acid.

What is the SMILES notation for 4-[17,26,35-tris(4-sulfophenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),14,16,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]benzenesulfonic acid?

The canonical SMILES for 4-[17,26,35-tris(4-sulfophenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),14,16,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(-c6ccc(S(=O)(=O)O)cc6)c52)-c2c(-c5ccc(S(=O)(=O)O)cc5)cccc2-4)c2cccc(-c4ccc(S(=O)(=O)O)cc4)c32)cc1.

What is the InChIKey of 4-[17,26,35-tris(4-sulfophenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),14,16,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]benzenesulfonic acid?

The InChIKey is SAIOEWKNGYMINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N8O12S4/c65-77(66,67)33-21-13-29(14-22-33)37-5-1-9-41-45(37)53-58-49(41)57-50-42-10-2-7-39(31-17-25-35(26-18-31)79(71,72)73)47(42)55(59-50)64-56-48-40(32-19-27-36(28-20-32)80(74,75)76)8-4-12-44(48)52(63-56)62-54-46-38(6-3-11-43(46)51(60-53)61-54)30-15-23-34(24-16-30)78(68,69)70/h1-28H,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,57,58,59,60,61,62,63,64).

What are the key properties of 4-[17,26,35-tris(4-sulfophenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),14,16,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]benzenesulfonic acid?

4-[17,26,35-tris(4-sulfophenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),14,16,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]benzenesulfonic acid has a molecular weight of 1139.20 g/mol, XLogP of 10.52, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[17,26,35-tris(4-sulfophenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),14,16,19,21(38),22,24,26,28,30,32,34-nonadecaen-5-yl]benzenesulfonic acid is sourced from PubChem (CID 177488169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).