6,7,15,16,24,25,33,34-octakis(2-chloroethylsulfanyl)-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-nonadecaene

C48H42Cl8N8S8 — CID 177475755

IUPAC6,7,15,16,24,25,33,34-octakis(2-chloroethylsulfanyl)-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-nonadecaene
SMILESClCCSc1cc2c(cc1SCCCl)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCCCl)c(SCCCl)cc41)-c1cc(SCCCl)c(SCCCl)cc1-3)c1cc(SCCCl)c(SCCCl)cc21
InChIInChI=1S/C48H42Cl8N8S8/c49-1-9-65-33-17-25-26(18-34(33)66-10-2-50)42-57-41(25)61-43-27-19-35(67-11-3-51)36(68-12-4-52)20-28(27)45(58-43)63-47-31-23-39(71-15-7-55)40(72-16-8-56)24-32(31)48(60-47)64-46-30-22-38(70-14-6-54)37(69-13-5-53)21-29(30)44(59-46)62-42/h17-24H,1-16H2,(H2,57,58,59,60,61,62,63,64)
InChIKeyMXOZRUKXGXKVTJ-UHFFFAOYSA-N
MW1271.08 g/mol
LogP17.52
Rot. Bonds24

About 6,7,15,16,24,25,33,34-octakis(2-chloroethylsulfanyl)-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-nonadecaene

6,7,15,16,24,25,33,34-octakis(2-chloroethylsulfanyl)-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-nonadecaene (PubChem CID 177475755) has the molecular formula C48H42Cl8N8S8 and a molecular weight of 1271.08 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octakis(2-chloroethylsulfanyl)-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-nonadecaene.

Molecular Properties

Compound Name6,7,15,16,24,25,33,34-octakis(2-chloroethylsulfanyl)-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-nonadecaene
PubChem CID177475755
Molecular FormulaC48H42Cl8N8S8
Molecular Weight1271.08 g/mol
Exact Mass1265.88
IUPAC Name6,7,15,16,24,25,33,34-octakis(2-chloroethylsulfanyl)-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-nonadecaene
SMILESClCCSc1cc2c(cc1SCCCl)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCCCl)c(SCCCl)cc41)-c1cc(SCCCl)c(SCCCl)cc1-3)c1cc(SCCCl)c(SCCCl)cc21
InChIInChI=1S/C48H42Cl8N8S8/c49-1-9-65-33-17-25-26(18-34(33)66-10-2-50)42-57-41(25)61-43-27-19-35(67-11-3-51)36(68-12-4-52)20-28(27)45(58-43)63-47-31-23-39(71-15-7-55)40(72-16-8-56)24-32(31)48(60-47)64-46-30-22-38(70-14-6-54)37(69-13-5-53)21-29(30)44(59-46)62-42/h17-24H,1-16H2,(H2,57,58,59,60,61,62,63,64)
InChIKeyMXOZRUKXGXKVTJ-UHFFFAOYSA-N
XLogP17.52
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.08
LogP ≤ 517.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6,7,15,16,24,25,33,34-octakis(2-chloroethylsulfanyl)-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-nonadecaene with MolForge

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Related Compounds

6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-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-nonadecaene
CID 155135057
6,7,15,16,24,25-hexakis(dodecylsulfanyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene
CID 100978391
CID 177489378
CID 177489378
6,7,15,16,24,25,33,34-octakis(2-hexyldecylsulfanyl)-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-nonadecaene
CID 177469480
6,7,14,15,24,25,33,34-octakis(octylsulfanyl)-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 137203320
4,5-bis(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile;4,5-dichlorobenzene-1,2-dicarbonitrile;6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-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-nonadecaene;propylbenzene
CID 160671056
33-[4-[2-[4-[[15,16,24,25,33,34-hexakis(hexylsulfanyl)-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),22,24,26,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]propan-2-yl]phenoxy]-6,7,15,16,24,25-hexakis(hexylsulfanyl)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene
CID 177461136
2,15,28,41,54,66,67,68,69,70-decazahexadecacyclo[53.10.1.13,14.116,27.129,40.142,53.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50.056,65.058,63]heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(69),28,30,32,34,36,38,40,42(67),43,45,47,49,51,53,55(66),56,58,60,62,64-tetratriacontaene
CID 163594324
6,15,24,33-tetrakis(ethylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 139715026
6,7,15,16,24,25,33,34-octapentoxy-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-nonadecaene
CID 135414339
6-propan-2-yl-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-nonadecaene
CID 137006038
(7R,10S,20R,23S,33R,36S,46R,49S)-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,8,11,13,15,17,19(24),21,25,27(57),28,30,32(37),34,38,40,42(53),43,45(50),47,51-tricosaene
CID 135440489

Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25,33,34-octakis(2-chloroethylsulfanyl)-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-nonadecaene?
The IUPAC name of 6,7,15,16,24,25,33,34-octakis(2-chloroethylsulfanyl)-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-nonadecaene (CID 177475755) is 6,7,15,16,24,25,33,34-octakis(2-chloroethylsulfanyl)-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-nonadecaene.
What is the SMILES notation for 6,7,15,16,24,25,33,34-octakis(2-chloroethylsulfanyl)-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-nonadecaene?
The canonical SMILES for 6,7,15,16,24,25,33,34-octakis(2-chloroethylsulfanyl)-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-nonadecaene is ClCCSc1cc2c(cc1SCCCl)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCCCl)c(SCCCl)cc41)-c1cc(SCCCl)c(SCCCl)cc1-3)c1cc(SCCCl)c(SCCCl)cc21.
What is the InChIKey of 6,7,15,16,24,25,33,34-octakis(2-chloroethylsulfanyl)-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-nonadecaene?
The InChIKey is MXOZRUKXGXKVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42Cl8N8S8/c49-1-9-65-33-17-25-26(18-34(33)66-10-2-50)42-57-41(25)61-43-27-19-35(67-11-3-51)36(68-12-4-52)20-28(27)45(58-43)63-47-31-23-39(71-15-7-55)40(72-16-8-56)24-32(31)48(60-47)64-46-30-22-38(70-14-6-54)37(69-13-5-53)21-29(30)44(59-46)62-42/h17-24H,1-16H2,(H2,57,58,59,60,61,62,63,64).
What are the key properties of 6,7,15,16,24,25,33,34-octakis(2-chloroethylsulfanyl)-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-nonadecaene?
6,7,15,16,24,25,33,34-octakis(2-chloroethylsulfanyl)-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-nonadecaene has a molecular weight of 1271.08 g/mol, XLogP of 17.52, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,24,25,33,34-octakis(2-chloroethylsulfanyl)-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-nonadecaene is sourced from PubChem (CID 177475755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).