4-[(E)-2-[15,16,24,25,33,34-hexakis(propylsulfonyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethenyl]benzaldehyde

C59H60N8O13S6 — CID 135620519

About 4-[(E)-2-[15,16,24,25,33,34-hexakis(propylsulfonyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethenyl]benzaldehyde

4-[(E)-2-[15,16,24,25,33,34-hexakis(propylsulfonyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethenyl]benzaldehyde (PubChem CID 135620519) has the molecular formula C59H60N8O13S6 and a molecular weight of 1281.57 g/mol. Its IUPAC name is 4-[(E)-2-[15,16,24,25,33,34-hexakis(propylsulfonyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethenyl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[(E)-2-[15,16,24,25,33,34-hexakis(propylsulfonyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethenyl]benzaldehyde
• PubChem CID: 135620519
• Molecular Formula: C59H60N8O13S6
• Molecular Weight: 1281.57 g/mol
• Exact Mass: 1280.26
• IUPAC Name: 4-[(E)-2-[15,16,24,25,33,34-hexakis(propylsulfonyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethenyl]benzaldehyde
• SMILES: CCCS(=O)(=O)c1cc2c(cc1S(=O)(=O)CCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(S(=O)(=O)CCC)c(S(=O)(=O)CCC)cc41)-c1cc(S(=O)(=O)CCC)c(S(=O)(=O)CCC)cc1-3)c1cc(/C=C/c3ccc(C=O)cc3)ccc21
• InChI: InChI=1S/C59H60N8O13S6/c1-7-21-81(69,70)46-28-40-41(29-47(46)82(71,72)22-8-2)56-63-54(40)61-52-38-20-19-36(16-13-35-14-17-37(34-68)18-15-35)27-39(38)53(60-52)62-55-42-30-48(83(73,74)23-9-3)49(84(75,76)24-10-4)31-43(42)57(64-55)66-59-45-33-51(86(79,80)26-12-6)50(85(77,78)25-11-5)32-44(45)58(65-56)67-59/h13-20,27-34H,7-12,21-26H2,1-6H3,(H2,60,61,62,63,64,65,66,67)/b16-13+
• InChIKey: WRCRJMKNNKFLCX-DTQAZKPQSA-N
• XLogP: 9.95
• TPSA: 330.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.57
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[15,16,24,25,33,34-hexakis(propylsulfonyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethenyl]benzaldehyde?

The IUPAC name of 4-[(E)-2-[15,16,24,25,33,34-hexakis(propylsulfonyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethenyl]benzaldehyde (CID 135620519) is 4-[(E)-2-[15,16,24,25,33,34-hexakis(propylsulfonyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethenyl]benzaldehyde.

What is the SMILES notation for 4-[(E)-2-[15,16,24,25,33,34-hexakis(propylsulfonyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethenyl]benzaldehyde?

The canonical SMILES for 4-[(E)-2-[15,16,24,25,33,34-hexakis(propylsulfonyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethenyl]benzaldehyde is CCCS(=O)(=O)c1cc2c(cc1S(=O)(=O)CCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(S(=O)(=O)CCC)c(S(=O)(=O)CCC)cc41)-c1cc(S(=O)(=O)CCC)c(S(=O)(=O)CCC)cc1-3)c1cc(/C=C/c3ccc(C=O)cc3)ccc21.

What is the InChIKey of 4-[(E)-2-[15,16,24,25,33,34-hexakis(propylsulfonyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethenyl]benzaldehyde?

The InChIKey is WRCRJMKNNKFLCX-DTQAZKPQSA-N. The full InChI is InChI=1S/C59H60N8O13S6/c1-7-21-81(69,70)46-28-40-41(29-47(46)82(71,72)22-8-2)56-63-54(40)61-52-38-20-19-36(16-13-35-14-17-37(34-68)18-15-35)27-39(38)53(60-52)62-55-42-30-48(83(73,74)23-9-3)49(84(75,76)24-10-4)31-43(42)57(64-55)66-59-45-33-51(86(79,80)26-12-6)50(85(77,78)25-11-5)32-44(45)58(65-56)67-59/h13-20,27-34H,7-12,21-26H2,1-6H3,(H2,60,61,62,63,64,65,66,67)/b16-13+.

What are the key properties of 4-[(E)-2-[15,16,24,25,33,34-hexakis(propylsulfonyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethenyl]benzaldehyde?

4-[(E)-2-[15,16,24,25,33,34-hexakis(propylsulfonyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethenyl]benzaldehyde has a molecular weight of 1281.57 g/mol, XLogP of 9.95, 21 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[15,16,24,25,33,34-hexakis(propylsulfonyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethenyl]benzaldehyde is sourced from PubChem (CID 135620519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).