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

C76H106N8O16S8 — CID 137282662

IUPAC15-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
SMILESCCCCCCS(=O)(=O)c1cc2c(cc1S(=O)(=O)CC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(S(=O)(=O)CCCCCC)c(S(=O)(=O)CCCCCC)cc41)-c1cc(S(=O)(=O)CCCCCC)c(S(=O)(=O)CCCCCC)cc1-3)c1cc(S(=O)(=O)CCCCCC)c(S(=O)(=O)CCCCCC)cc21
InChIInChI=1S/C76H106N8O16S8/c1-9-17-24-31-38-102(87,88)62-46-54-53(45-61(62)101(85,86)16-8)69-77-70(54)79-72-57-49-65(105(93,94)41-34-27-20-12-4)66(106(95,96)42-35-28-21-13-5)50-58(57)74(81-72)83-76-60-52-68(108(99,100)44-37-30-23-15-7)67(107(97,98)43-36-29-22-14-6)51-59(60)75(84-76)82-73-56-48-64(104(91,92)40-33-26-19-11-3)63(47-55(56)71(78-69)80-73)103(89,90)39-32-25-18-10-2/h45-52H,9-44H2,1-8H3,(H2,77,78,79,80,81,82,83,84)
InChIKeyXXMNTPLEHIYGAS-UHFFFAOYSA-N
MW1644.26 g/mol
LogP16.14
Rot. Bonds44

About 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

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 (PubChem CID 137282662) has the molecular formula C76H106N8O16S8 and a molecular weight of 1644.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID137282662
Molecular FormulaC76H106N8O16S8
Molecular Weight1644.26 g/mol
Exact Mass1642.55
IUPAC Name15-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
SMILESCCCCCCS(=O)(=O)c1cc2c(cc1S(=O)(=O)CC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(S(=O)(=O)CCCCCC)c(S(=O)(=O)CCCCCC)cc41)-c1cc(S(=O)(=O)CCCCCC)c(S(=O)(=O)CCCCCC)cc1-3)c1cc(S(=O)(=O)CCCCCC)c(S(=O)(=O)CCCCCC)cc21
InChIInChI=1S/C76H106N8O16S8/c1-9-17-24-31-38-102(87,88)62-46-54-53(45-61(62)101(85,86)16-8)69-77-70(54)79-72-57-49-65(105(93,94)41-34-27-20-12-4)66(106(95,96)42-35-28-21-13-5)50-58(57)74(81-72)83-76-60-52-68(108(99,100)44-37-30-23-15-7)67(107(97,98)43-36-29-22-14-6)51-59(60)75(84-76)82-73-56-48-64(104(91,92)40-33-26-19-11-3)63(47-55(56)71(78-69)80-73)103(89,90)39-32-25-18-10-2/h45-52H,9-44H2,1-8H3,(H2,77,78,79,80,81,82,83,84)
InChIKeyXXMNTPLEHIYGAS-UHFFFAOYSA-N
XLogP16.14
TPSA382.04 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds44
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001644.26
LogP ≤ 516.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3,4',4'',4'''-Tetrasulfonyl copper phthalocyanine, tetra sodium salt
CID 3005642
Tetrahydrogen [29H,31H-phthalocyanine-2,9,16,23-tetrasulphonato(6-)-N29,N30,N31,N32]cobaltate(4-)
CID 159733
Phthalocyanine tetrasulfonic acid
CID 135406773
CID 6013640
CID 6013640
ZN(II) Phthalocyanine tetrasulfonic acid
CID 6517763
Zinc(II) phthalocyanine trisulfonic acid
CID 75012729
Cuprate(2-), [29H,31H-phthalocyanine-2,16-disulfonato(4-)-kappaN29,kappaN30,kappaN31,kappaN32]-, ammonium (1:2), (SP-4-1)-
CID 172834
tris(octadec-9-enylammonium) (trisulfonatophthalocyaninato)copper(II)
CID 138059626
nickel(ii) phthalocyanine-tetrasulfonic acid tetrasodium salt
CID 22836350
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),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid
CID 5742784
AL-PcS
CID 513384
4,4',4'',4'''-Tetrasulfonyl copper phthalocyanine, tetra sodium salt
CID 3009360

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCS(=O)(=O)c1cc2c(cc1S(=O)(=O)CC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(S(=O)(=O)CCCCCC)c(S(=O)(=O)CCCCCC)cc41)-c1cc(S(=O)(=O)CCCCCC)c(S(=O)(=O)CCCCCC)cc1-3)c1cc(S(=O)(=O)CCCCCC)c(S(=O)(=O)CCCCCC)cc21.
What is the InChIKey of 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?
The InChIKey is XXMNTPLEHIYGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H106N8O16S8/c1-9-17-24-31-38-102(87,88)62-46-54-53(45-61(62)101(85,86)16-8)69-77-70(54)79-72-57-49-65(105(93,94)41-34-27-20-12-4)66(106(95,96)42-35-28-21-13-5)50-58(57)74(81-72)83-76-60-52-68(108(99,100)44-37-30-23-15-7)67(107(97,98)43-36-29-22-14-6)51-59(60)75(84-76)82-73-56-48-64(104(91,92)40-33-26-19-11-3)63(47-55(56)71(78-69)80-73)103(89,90)39-32-25-18-10-2/h45-52H,9-44H2,1-8H3,(H2,77,78,79,80,81,82,83,84).
What are the key properties of 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?
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 has a molecular weight of 1644.26 g/mol, XLogP of 16.14, 44 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137282662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).