4-[(23,32-diphenoxy-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl)oxy]benzenesulfonic acid

C50H30N8O6S — CID 140661925

About 4-[(23,32-diphenoxy-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl)oxy]benzenesulfonic acid

4-[(23,32-diphenoxy-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl)oxy]benzenesulfonic acid (PubChem CID 140661925) has the molecular formula C50H30N8O6S and a molecular weight of 870.91 g/mol. Its IUPAC name is 4-[(23,32-diphenoxy-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl)oxy]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[(23,32-diphenoxy-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl)oxy]benzenesulfonic acid
• PubChem CID: 140661925
• Molecular Formula: C50H30N8O6S
• Molecular Weight: 870.91 g/mol
• Exact Mass: 870.20
• IUPAC Name: 4-[(23,32-diphenoxy-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl)oxy]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1ccc(Oc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(Oc6ccccc6)c52)-c2cccc(Oc5ccccc5)c2-4)c2ccccc32)cc1
• InChI: InChI=1S/C50H30N8O6S/c59-65(60,61)31-26-24-30(25-27-31)64-39-23-9-18-34-40(39)49-54-45(34)52-43-32-16-7-8-17-33(32)44(51-43)53-48-41-35(19-10-21-37(41)62-28-12-3-1-4-13-28)46(55-48)57-50-42-36(47(56-49)58-50)20-11-22-38(42)63-29-14-5-2-6-15-29/h1-27H,(H,59,60,61)(H2,51,52,53,54,55,56,57,58)
• InChIKey: HTFIBLWKIODOFC-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 190.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.91
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	3
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 4-[(23,32-diphenoxy-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl)oxy]benzenesulfonic acid?

The IUPAC name of 4-[(23,32-diphenoxy-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl)oxy]benzenesulfonic acid (CID 140661925) is 4-[(23,32-diphenoxy-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl)oxy]benzenesulfonic acid.

What is the SMILES notation for 4-[(23,32-diphenoxy-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl)oxy]benzenesulfonic acid?

The canonical SMILES for 4-[(23,32-diphenoxy-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl)oxy]benzenesulfonic acid is O=S(=O)(O)c1ccc(Oc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(Oc6ccccc6)c52)-c2cccc(Oc5ccccc5)c2-4)c2ccccc32)cc1.

What is the InChIKey of 4-[(23,32-diphenoxy-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl)oxy]benzenesulfonic acid?

The InChIKey is HTFIBLWKIODOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N8O6S/c59-65(60,61)31-26-24-30(25-27-31)64-39-23-9-18-34-40(39)49-54-45(34)52-43-32-16-7-8-17-33(32)44(51-43)53-48-41-35(19-10-21-37(41)62-28-12-3-1-4-13-28)46(55-48)57-50-42-36(47(56-49)58-50)20-11-22-38(42)63-29-14-5-2-6-15-29/h1-27H,(H,59,60,61)(H2,51,52,53,54,55,56,57,58).

What are the key properties of 4-[(23,32-diphenoxy-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl)oxy]benzenesulfonic acid?

4-[(23,32-diphenoxy-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl)oxy]benzenesulfonic acid has a molecular weight of 870.91 g/mol, XLogP of 11.49, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(23,32-diphenoxy-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl)oxy]benzenesulfonic acid is sourced from PubChem (CID 140661925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).