4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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]sulfanyl]-N,N-diethylbenzamide

C63H55N9O3S5 — CID 135996537

About 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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]sulfanyl]-N,N-diethylbenzamide

4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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]sulfanyl]-N,N-diethylbenzamide (PubChem CID 135996537) has the molecular formula C63H55N9O3S5 and a molecular weight of 1146.53 g/mol. Its IUPAC name is 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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]sulfanyl]-N,N-diethylbenzamide.

Molecular Properties

• Compound Name: 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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]sulfanyl]-N,N-diethylbenzamide
• PubChem CID: 135996537
• Molecular Formula: C63H55N9O3S5
• Molecular Weight: 1146.53 g/mol
• Exact Mass: 1145.30
• IUPAC Name: 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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]sulfanyl]-N,N-diethylbenzamide
• SMILES: CCSCCOc1ccc(Sc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccccc52)-c2cccc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2cccc(Sc4ccc(OCCSCC)cc4)c32)cc1
• InChI: InChI=1S/C63H55N9O3S5/c1-5-72(6-2)63(73)38-22-28-41(29-23-38)78-49-19-11-16-46-52(49)61-67-57(46)65-55-44-14-9-10-15-45(44)56(64-55)66-60-53-47(17-12-20-50(53)79-42-30-24-39(25-31-42)74-34-36-76-7-3)58(68-60)70-62-54-48(59(69-61)71-62)18-13-21-51(54)80-43-32-26-40(27-33-43)75-35-37-77-8-4/h9-33H,5-8,34-37H2,1-4H3,(H2,64,65,66,67,68,69,70,71)
• InChIKey: RGIIFFCVNLFCBW-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 147.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.53
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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]sulfanyl]-N,N-diethylbenzamide?

The IUPAC name of 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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]sulfanyl]-N,N-diethylbenzamide (CID 135996537) is 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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]sulfanyl]-N,N-diethylbenzamide.

What is the SMILES notation for 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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]sulfanyl]-N,N-diethylbenzamide?

The canonical SMILES for 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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]sulfanyl]-N,N-diethylbenzamide is CCSCCOc1ccc(Sc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccccc52)-c2cccc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2cccc(Sc4ccc(OCCSCC)cc4)c32)cc1.

What is the InChIKey of 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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]sulfanyl]-N,N-diethylbenzamide?

The InChIKey is RGIIFFCVNLFCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H55N9O3S5/c1-5-72(6-2)63(73)38-22-28-41(29-23-38)78-49-19-11-16-46-52(49)61-67-57(46)65-55-44-14-9-10-15-45(44)56(64-55)66-60-53-47(17-12-20-50(53)79-42-30-24-39(25-31-42)74-34-36-76-7-3)58(68-60)70-62-54-48(59(69-61)71-62)18-13-21-51(54)80-43-32-26-40(27-33-43)75-35-37-77-8-4/h9-33H,5-8,34-37H2,1-4H3,(H2,64,65,66,67,68,69,70,71).

What are the key properties of 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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]sulfanyl]-N,N-diethylbenzamide?

4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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]sulfanyl]-N,N-diethylbenzamide has a molecular weight of 1146.53 g/mol, XLogP of 16.07, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-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]sulfanyl]-N,N-diethylbenzamide is sourced from PubChem (CID 135996537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).