copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octaethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-octasulfonamide

C48H56CuN16O16S8 — CID 12891018

IUPACcopper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octaethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-octasulfonamide
SMILESCCNS(=O)(=O)c1cc2c(cc1S(=O)(=O)NCC)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(S(=O)(=O)NCC)c(S(=O)(=O)NCC)cc41)-c1cc(S(=O)(=O)NCC)c(S(=O)(=O)NCC)cc1-3)c1cc(S(=O)(=O)NCC)c(S(=O)(=O)NCC)cc21.[Cu+2]
InChIInChI=1S/C48H56N16O16S8.Cu/c1-9-49-81(65,66)33-17-25-26(18-34(33)82(67,68)50-10-2)42-57-41(25)61-43-27-19-35(83(69,70)51-11-3)36(84(71,72)52-12-4)20-28(27)45(58-43)63-47-31-23-39(87(77,78)55-15-7)40(88(79,80)56-16-8)24-32(31)48(60-47)64-46-30-22-38(86(75,76)54-14-6)37(85(73,74)53-13-5)21-29(30)44(59-46)62-42;/h17-24,49-56H,9-16H2,1-8H3;/q-2;+2
InChIKeyVSRSQUANPRUGAW-UHFFFAOYSA-N
MW1433.15 g/mol
LogP0.51
Rot. Bonds24

About copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octaethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-octasulfonamide

copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octaethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-octasulfonamide (PubChem CID 12891018) has the molecular formula C48H56CuN16O16S8 and a molecular weight of 1433.15 g/mol. Its IUPAC name is copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octaethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-octasulfonamide.

Molecular Properties

Compound Namecopper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octaethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-octasulfonamide
PubChem CID12891018
Molecular FormulaC48H56CuN16O16S8
Molecular Weight1433.15 g/mol
Exact Mass1431.11
IUPAC Namecopper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octaethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-octasulfonamide
SMILESCCNS(=O)(=O)c1cc2c(cc1S(=O)(=O)NCC)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(S(=O)(=O)NCC)c(S(=O)(=O)NCC)cc41)-c1cc(S(=O)(=O)NCC)c(S(=O)(=O)NCC)cc1-3)c1cc(S(=O)(=O)NCC)c(S(=O)(=O)NCC)cc21.[Cu+2]
InChIInChI=1S/C48H56N16O16S8.Cu/c1-9-49-81(65,66)33-17-25-26(18-34(33)82(67,68)50-10-2)42-57-41(25)61-43-27-19-35(83(69,70)51-11-3)36(84(71,72)52-12-4)20-28(27)45(58-43)63-47-31-23-39(87(77,78)55-15-7)40(88(79,80)56-16-8)24-32(31)48(60-47)64-46-30-22-38(86(75,76)54-14-6)37(85(73,74)53-13-5)21-29(30)44(59-46)62-42;/h17-24,49-56H,9-16H2,1-8H3;/q-2;+2
InChIKeyVSRSQUANPRUGAW-UHFFFAOYSA-N
XLogP0.51
TPSA474.90 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001433.15
LogP ≤ 50.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octaethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-octasulfonamide with MolForge

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Related Compounds

Solsperse 5000
CID 90659658
Direct blue 86
CID 53488190
Copper, (N,N',N'',N'''-tetrakis(3-(dimethylamino)propyl)-29H,31H-phthalocyanine-C,C,C,C-tetrasulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-
CID 171854
Cuprate(4-), ((3,3',3'',3'''-((29H,31H-phthalocyanine-1,8,15,22-tetrayl-kappaN29,kappaN30,kappaN31,kappaN32)tetrakis(sulfonyl))tetrakis(1-propanesulfonato))(6-))-, sodium (1:4), (SP-4-1)-
CID 134693681
Astra blue 6gll
CID 92043639
Cuprate(4-), (29H,31H-phthalocyanine-2,9,16,24-tetrasulfonato(6-)-kappaN29,kappaN30,kappaN31,kappaN32)-, sodium (1:4), (SP-4-2)-
CID 12086660
tris(octadec-9-enylammonium) (trisulfonatophthalocyaninato)copper(II)
CID 138059626
(SP-4-1)-[N2,N9,N16,N23-Tetrakis[3-(1-methylethoxy)propyl]-29H,31H-phthalocyanine-2,9,16,23-tetrasulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32]copper
CID 171040517
Copper;tetrasodium;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[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(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,15,24,33-tetrasulfonate
CID 11714989
Copper phthalocyanine 3,4',4'',4'''-tetrasulfonic acid
CID 476492
Tetrasodium 1,8,15,22-tetra-(3-sulfoxypropylsulfonyl)copper phthalocyanine
CID 138394532
Hydrogen [29H,31H-phthalocyaninesulphonato(3-)-N29,N30,N31,N32]cuprate(1-)
CID 168434370

Frequently Asked Questions

What is the IUPAC name of copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octaethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-octasulfonamide?
The IUPAC name of copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octaethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-octasulfonamide (CID 12891018) is copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octaethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-octasulfonamide.
What is the SMILES notation for copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octaethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-octasulfonamide?
The canonical SMILES for copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octaethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-octasulfonamide is CCNS(=O)(=O)c1cc2c(cc1S(=O)(=O)NCC)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(S(=O)(=O)NCC)c(S(=O)(=O)NCC)cc41)-c1cc(S(=O)(=O)NCC)c(S(=O)(=O)NCC)cc1-3)c1cc(S(=O)(=O)NCC)c(S(=O)(=O)NCC)cc21.[Cu+2].
What is the InChIKey of copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octaethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-octasulfonamide?
The InChIKey is VSRSQUANPRUGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N16O16S8.Cu/c1-9-49-81(65,66)33-17-25-26(18-34(33)82(67,68)50-10-2)42-57-41(25)61-43-27-19-35(83(69,70)51-11-3)36(84(71,72)52-12-4)20-28(27)45(58-43)63-47-31-23-39(87(77,78)55-15-7)40(88(79,80)56-16-8)24-32(31)48(60-47)64-46-30-22-38(86(75,76)54-14-6)37(85(73,74)53-13-5)21-29(30)44(59-46)62-42;/h17-24,49-56H,9-16H2,1-8H3;/q-2;+2.
What are the key properties of copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octaethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-octasulfonamide?
copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octaethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-octasulfonamide has a molecular weight of 1433.15 g/mol, XLogP of 0.51, 24 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octaethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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-octasulfonamide is sourced from PubChem (CID 12891018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).