4-[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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethynyl]-N,N-dimethylaniline

C60H63N9O12S6 — CID 10772780

IUPAC4-[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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethynyl]-N,N-dimethylaniline
SMILESCCCS(=O)(=O)c1cc2c(cc1S(=O)(=O)CCC)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(C#Cc5ccc(N(C)C)cc5)ccc41)c1cc(S(=O)(=O)CCC)c(S(=O)(=O)CCC)cc31)-c1cc(S(=O)(=O)CCC)c(S(=O)(=O)CCC)cc1-2
InChIInChI=1S/C60H63N9O12S6/c1-9-23-82(70,71)47-30-41-42(31-48(47)83(72,73)24-10-2)57-64-55(41)62-53-39-22-19-37(16-15-36-17-20-38(21-18-36)69(7)8)29-40(39)54(61-53)63-56-43-32-49(84(74,75)25-11-3)50(85(76,77)26-12-4)33-44(43)58(65-56)67-60-46-35-52(87(80,81)28-14-6)51(86(78,79)27-13-5)34-45(46)59(66-57)68-60/h17-22,29-35H,9-14,23-28H2,1-8H3,(H2,61,62,63,64,65,66,67,68)
InChIKeyUBOIDKVTPBFVBB-UHFFFAOYSA-N
MW1294.62 g/mol
LogP9.44
Rot. Bonds19

About 4-[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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethynyl]-N,N-dimethylaniline

4-[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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethynyl]-N,N-dimethylaniline (PubChem CID 10772780) has the molecular formula C60H63N9O12S6 and a molecular weight of 1294.62 g/mol. Its IUPAC name is 4-[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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethynyl]-N,N-dimethylaniline
PubChem CID10772780
Molecular FormulaC60H63N9O12S6
Molecular Weight1294.62 g/mol
Exact Mass1293.29
IUPAC Name4-[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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethynyl]-N,N-dimethylaniline
SMILESCCCS(=O)(=O)c1cc2c(cc1S(=O)(=O)CCC)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(C#Cc5ccc(N(C)C)cc5)ccc41)c1cc(S(=O)(=O)CCC)c(S(=O)(=O)CCC)cc31)-c1cc(S(=O)(=O)CCC)c(S(=O)(=O)CCC)cc1-2
InChIInChI=1S/C60H63N9O12S6/c1-9-23-82(70,71)47-30-41-42(31-48(47)83(72,73)24-10-2)57-64-55(41)62-53-39-22-19-37(16-15-36-17-20-38(21-18-36)69(7)8)29-40(39)54(61-53)63-56-43-32-49(84(74,75)25-11-3)50(85(76,77)26-12-4)33-44(43)58(65-56)67-60-46-35-52(87(80,81)28-14-6)51(86(78,79)27-13-5)34-45(46)59(66-57)68-60/h17-22,29-35H,9-14,23-28H2,1-8H3,(H2,61,62,63,64,65,66,67,68)
InChIKeyUBOIDKVTPBFVBB-UHFFFAOYSA-N
XLogP9.44
TPSA317.00 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.62
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-[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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethynyl]-N,N-dimethylaniline with MolForge

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Related Compounds

5,18,24,37,43,56,62,75-Octaoctyl-7,16,26,35,45,54,64,73-octathia-2,21,40,59,77,78,79,80-octazaheptadecacyclo[58.16.1.13,20.122,39.141,58.04,19.06,17.09,14.023,38.025,36.028,33.042,57.044,55.047,52.061,76.063,74.066,71]octaconta-1,3,5,9,11,13,17,19,21,23,25(36),28,30,32,37,39(79),40,42,44(55),47,49,51,56,58,60(77),61,63(74),66,68,70,75-hentriacontaene
CID 16155049
8,9,21,22,34,35,47,48-Octakis(dodecylsulfanyl)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17(26),18,20,22,24,27(55),28,30(39),31,33,35,37,40,42(53),43(52),44,46,48,50-heptacosaene
CID 16175879
15,16,33,34-Tetrakis(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 101575292
Tetra(sulfophenyl)phthalocyanine
CID 129773855
15-Ethylsulfonyl-6,7,16,24,25,33,34-heptakis(hexylsulfonyl)-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),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
CID 137282662
34-Tert-butyl-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid
CID 137286250
6,7,15,16,33,34-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 137286251
2-[[25-[2-(dimethylamino)ethylsulfanyl]-16,34-dinitro-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]-N,N-dimethylethanamine
CID 137286254
Hexynyl-trisulfophthalocyanine
CID 156587907
33-[[4-(2-Hydroxyethylsulfonyl)phenyl]sulfamoyl]-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid
CID 135565375
36-Tert-butyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1,3,5,7,9,11,13(18),14,16,19(43),20,22(27),23,25,28,30(41),31(40),32,34,36,38-henicosaene-6,15,24-trisulfonic acid
CID 136505353
34-Tert-butyl-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-6,15,24-trisulfonic acid
CID 136505354

Frequently Asked Questions

What is the IUPAC name of 4-[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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethynyl]-N,N-dimethylaniline?
The IUPAC name of 4-[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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethynyl]-N,N-dimethylaniline (CID 10772780) is 4-[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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethynyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethynyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethynyl]-N,N-dimethylaniline is CCCS(=O)(=O)c1cc2c(cc1S(=O)(=O)CCC)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(C#Cc5ccc(N(C)C)cc5)ccc41)c1cc(S(=O)(=O)CCC)c(S(=O)(=O)CCC)cc31)-c1cc(S(=O)(=O)CCC)c(S(=O)(=O)CCC)cc1-2.
What is the InChIKey of 4-[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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethynyl]-N,N-dimethylaniline?
The InChIKey is UBOIDKVTPBFVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H63N9O12S6/c1-9-23-82(70,71)47-30-41-42(31-48(47)83(72,73)24-10-2)57-64-55(41)62-53-39-22-19-37(16-15-36-17-20-38(21-18-36)69(7)8)29-40(39)54(61-53)63-56-43-32-49(84(74,75)25-11-3)50(85(76,77)26-12-4)33-44(43)58(65-56)67-60-46-35-52(87(80,81)28-14-6)51(86(78,79)27-13-5)34-45(46)59(66-57)68-60/h17-22,29-35H,9-14,23-28H2,1-8H3,(H2,61,62,63,64,65,66,67,68).
What are the key properties of 4-[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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethynyl]-N,N-dimethylaniline?
4-[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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethynyl]-N,N-dimethylaniline has a molecular weight of 1294.62 g/mol, XLogP of 9.44, 19 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]ethynyl]-N,N-dimethylaniline is sourced from PubChem (CID 10772780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).