copper 6-N,15-N,24-N,33-N-tetracyclohexyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide

C56H60CuN12O8S4 — CID 12891006

IUPACcopper 6-N,15-N,24-N,33-N-tetracyclohexyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide
SMILESO=S(=O)(NC1CCCCC1)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)NC5CCCCC5)cc41)-c1ccc(S(=O)(=O)NC4CCCCC4)cc1-3)c1ccc(S(=O)(=O)NC3CCCCC3)cc21.[Cu+2]
InChIInChI=1S/C56H60N12O8S4.Cu/c69-77(70,65-33-13-5-1-6-14-33)37-21-25-41-45(29-37)53-57-49(41)62-54-47-31-39(79(73,74)67-35-17-9-3-10-18-35)23-27-43(47)51(59-54)64-56-48-32-40(80(75,76)68-36-19-11-4-12-20-36)24-28-44(48)52(60-56)63-55-46-30-38(22-26-42(46)50(58-55)61-53)78(71,72)66-34-15-7-2-8-16-34;/h21-36,65-68H,1-20H2;/q-2;+2
InChIKeyARFXIHPYDKERFO-UHFFFAOYSA-N
MW1220.99 g/mol
LogP8.57
Rot. Bonds12

About copper 6-N,15-N,24-N,33-N-tetracyclohexyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide

copper 6-N,15-N,24-N,33-N-tetracyclohexyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide (PubChem CID 12891006) has the molecular formula C56H60CuN12O8S4 and a molecular weight of 1220.99 g/mol. Its IUPAC name is copper 6-N,15-N,24-N,33-N-tetracyclohexyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide.

Molecular Properties

Compound Namecopper 6-N,15-N,24-N,33-N-tetracyclohexyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide
PubChem CID12891006
Molecular FormulaC56H60CuN12O8S4
Molecular Weight1220.99 g/mol
Exact Mass1219.28
IUPAC Namecopper 6-N,15-N,24-N,33-N-tetracyclohexyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide
SMILESO=S(=O)(NC1CCCCC1)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)NC5CCCCC5)cc41)-c1ccc(S(=O)(=O)NC4CCCCC4)cc1-3)c1ccc(S(=O)(=O)NC3CCCCC3)cc21.[Cu+2]
InChIInChI=1S/C56H60N12O8S4.Cu/c69-77(70,65-33-13-5-1-6-14-33)37-21-25-41-45(29-37)53-57-49(41)62-54-47-31-39(79(73,74)67-35-17-9-3-10-18-35)23-27-43(47)51(59-54)64-56-48-32-40(80(75,76)68-36-19-11-4-12-20-36)24-28-44(48)52(60-56)63-55-46-30-38(22-26-42(46)50(58-55)61-53)78(71,72)66-34-15-7-2-8-16-34;/h21-36,65-68H,1-20H2;/q-2;+2
InChIKeyARFXIHPYDKERFO-UHFFFAOYSA-N
XLogP8.57
TPSA290.22 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001220.99
LogP ≤ 58.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze copper 6-N,15-N,24-N,33-N-tetracyclohexyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide with MolForge

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Related Compounds

Heliogen blue sbl
CID 73759880
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
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,15-N,24-N,33-N-tetracyclohexyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide?
The IUPAC name of copper 6-N,15-N,24-N,33-N-tetracyclohexyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide (CID 12891006) is copper 6-N,15-N,24-N,33-N-tetracyclohexyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide.
What is the SMILES notation for copper 6-N,15-N,24-N,33-N-tetracyclohexyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide?
The canonical SMILES for copper 6-N,15-N,24-N,33-N-tetracyclohexyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide is O=S(=O)(NC1CCCCC1)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)NC5CCCCC5)cc41)-c1ccc(S(=O)(=O)NC4CCCCC4)cc1-3)c1ccc(S(=O)(=O)NC3CCCCC3)cc21.[Cu+2].
What is the InChIKey of copper 6-N,15-N,24-N,33-N-tetracyclohexyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide?
The InChIKey is ARFXIHPYDKERFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60N12O8S4.Cu/c69-77(70,65-33-13-5-1-6-14-33)37-21-25-41-45(29-37)53-57-49(41)62-54-47-31-39(79(73,74)67-35-17-9-3-10-18-35)23-27-43(47)51(59-54)64-56-48-32-40(80(75,76)68-36-19-11-4-12-20-36)24-28-44(48)52(60-56)63-55-46-30-38(22-26-42(46)50(58-55)61-53)78(71,72)66-34-15-7-2-8-16-34;/h21-36,65-68H,1-20H2;/q-2;+2.
What are the key properties of copper 6-N,15-N,24-N,33-N-tetracyclohexyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide?
copper 6-N,15-N,24-N,33-N-tetracyclohexyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide has a molecular weight of 1220.99 g/mol, XLogP of 8.57, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper 6-N,15-N,24-N,33-N-tetracyclohexyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide is sourced from PubChem (CID 12891006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).