zinc 34-[[3-[[8-amino-1-hydroxy-3,6-disulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]-4-sulfophenyl]methylsulfonyl]-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-trisulfonic acid

C55H33N13O24S8Zn — CID 160601415

IUPACzinc 34-[[3-[[8-amino-1-hydroxy-3,6-disulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]-4-sulfophenyl]methylsulfonyl]-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-trisulfonic acid
SMILESNc1c(/N=N/c2ccc(S(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(CS(=O)(=O)c4ccc5c(c4)-c4nc-5nc5[n-]c(nc6nc(nc7[n-]c(n4)c4cc(S(=O)(=O)O)ccc74)-c4cc(S(=O)(=O)O)ccc4-6)c4cc(S(=O)(=O)O)ccc54)ccc3S(=O)(=O)O)c(O)c12.[Zn+2]
InChIInChI=1S/C55H33N13O24S8.Zn/c56-44-43-24(16-41(99(87,88)89)45(44)67-65-25-2-4-26(5-3-25)94(72,73)74)17-42(100(90,91)92)46(47(43)69)68-66-39-15-23(1-14-40(39)98(84,85)86)22-93(70,71)27-6-10-31-35(18-27)52-58-48(31)57-49-32-11-7-28(95(75,76)77)19-36(32)53(59-49)60-50-33-12-8-29(96(78,79)80)20-37(33)54(61-50)62-51-34-13-9-30(97(81,82)83)21-38(34)55(63-51)64-52;/h1-21H,22H2,(H10-2,56,57,58,59,60,61,62,63,64,65,66,67,68,69,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92);/q-2;+2
InChIKeyREICKYNAZJAJSO-UHFFFAOYSA-N
MW1581.86 g/mol
LogP7.10
Rot. Bonds14

About zinc 34-[[3-[[8-amino-1-hydroxy-3,6-disulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]-4-sulfophenyl]methylsulfonyl]-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-trisulfonic acid

zinc 34-[[3-[[8-amino-1-hydroxy-3,6-disulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]-4-sulfophenyl]methylsulfonyl]-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-trisulfonic acid (PubChem CID 160601415) has the molecular formula C55H33N13O24S8Zn and a molecular weight of 1581.86 g/mol. Its IUPAC name is zinc 34-[[3-[[8-amino-1-hydroxy-3,6-disulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]-4-sulfophenyl]methylsulfonyl]-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-trisulfonic acid.

Molecular Properties

Compound Namezinc 34-[[3-[[8-amino-1-hydroxy-3,6-disulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]-4-sulfophenyl]methylsulfonyl]-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-trisulfonic acid
PubChem CID160601415
Molecular FormulaC55H33N13O24S8Zn
Molecular Weight1581.86 g/mol
Exact Mass1578.88
IUPAC Namezinc 34-[[3-[[8-amino-1-hydroxy-3,6-disulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]-4-sulfophenyl]methylsulfonyl]-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-trisulfonic acid
SMILESNc1c(/N=N/c2ccc(S(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(CS(=O)(=O)c4ccc5c(c4)-c4nc-5nc5[n-]c(nc6nc(nc7[n-]c(n4)c4cc(S(=O)(=O)O)ccc74)-c4cc(S(=O)(=O)O)ccc4-6)c4cc(S(=O)(=O)O)ccc54)ccc3S(=O)(=O)O)c(O)c12.[Zn+2]
InChIInChI=1S/C55H33N13O24S8.Zn/c56-44-43-24(16-41(99(87,88)89)45(44)67-65-25-2-4-26(5-3-25)94(72,73)74)17-42(100(90,91)92)46(47(43)69)68-66-39-15-23(1-14-40(39)98(84,85)86)22-93(70,71)27-6-10-31-35(18-27)52-58-48(31)57-49-32-11-7-28(95(75,76)77)19-36(32)53(59-49)60-50-33-12-8-29(96(78,79)80)20-37(33)54(61-50)62-51-34-13-9-30(97(81,82)83)21-38(34)55(63-51)64-52;/h1-21H,22H2,(H10-2,56,57,58,59,60,61,62,63,64,65,66,67,68,69,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92);/q-2;+2
InChIKeyREICKYNAZJAJSO-UHFFFAOYSA-N
XLogP7.10
TPSA615.96 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds14
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001581.86
LogP ≤ 57.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze zinc 34-[[3-[[8-amino-1-hydroxy-3,6-disulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]-4-sulfophenyl]methylsulfonyl]-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-trisulfonic acid with MolForge

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Related Compounds

zinc 34-[[4-[(2-amino-8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-sulfophenyl]sulfamoyl]-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-trisulfonic acid
CID 135965422
cobalt(2+);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-tetrasulfonic acid
CID 24894579
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970
zinc 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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene-6,15,24-trisulfonic acid
CID 58289153
ACID BLACK 41 (C.I. 20480)
CID 137228286
disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate
CID 136785089
4-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 148671111
5-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 147506897
CID 137221871
CID 137221871
CID 156592425
CID 156592425
5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 143998711
4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135848712

Frequently Asked Questions

What is the IUPAC name of zinc 34-[[3-[[8-amino-1-hydroxy-3,6-disulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]-4-sulfophenyl]methylsulfonyl]-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-trisulfonic acid?
The IUPAC name of zinc 34-[[3-[[8-amino-1-hydroxy-3,6-disulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]-4-sulfophenyl]methylsulfonyl]-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-trisulfonic acid (CID 160601415) is zinc 34-[[3-[[8-amino-1-hydroxy-3,6-disulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]-4-sulfophenyl]methylsulfonyl]-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-trisulfonic acid.
What is the SMILES notation for zinc 34-[[3-[[8-amino-1-hydroxy-3,6-disulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]-4-sulfophenyl]methylsulfonyl]-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-trisulfonic acid?
The canonical SMILES for zinc 34-[[3-[[8-amino-1-hydroxy-3,6-disulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]-4-sulfophenyl]methylsulfonyl]-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-trisulfonic acid is Nc1c(/N=N/c2ccc(S(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(CS(=O)(=O)c4ccc5c(c4)-c4nc-5nc5[n-]c(nc6nc(nc7[n-]c(n4)c4cc(S(=O)(=O)O)ccc74)-c4cc(S(=O)(=O)O)ccc4-6)c4cc(S(=O)(=O)O)ccc54)ccc3S(=O)(=O)O)c(O)c12.[Zn+2].
What is the InChIKey of zinc 34-[[3-[[8-amino-1-hydroxy-3,6-disulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]-4-sulfophenyl]methylsulfonyl]-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-trisulfonic acid?
The InChIKey is REICKYNAZJAJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N13O24S8.Zn/c56-44-43-24(16-41(99(87,88)89)45(44)67-65-25-2-4-26(5-3-25)94(72,73)74)17-42(100(90,91)92)46(47(43)69)68-66-39-15-23(1-14-40(39)98(84,85)86)22-93(70,71)27-6-10-31-35(18-27)52-58-48(31)57-49-32-11-7-28(95(75,76)77)19-36(32)53(59-49)60-50-33-12-8-29(96(78,79)80)20-37(33)54(61-50)62-51-34-13-9-30(97(81,82)83)21-38(34)55(63-51)64-52;/h1-21H,22H2,(H10-2,56,57,58,59,60,61,62,63,64,65,66,67,68,69,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92);/q-2;+2.
What are the key properties of zinc 34-[[3-[[8-amino-1-hydroxy-3,6-disulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]-4-sulfophenyl]methylsulfonyl]-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-trisulfonic acid?
zinc 34-[[3-[[8-amino-1-hydroxy-3,6-disulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]-4-sulfophenyl]methylsulfonyl]-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-trisulfonic acid has a molecular weight of 1581.86 g/mol, XLogP of 7.10, 14 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 34-[[3-[[8-amino-1-hydroxy-3,6-disulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]-4-sulfophenyl]methylsulfonyl]-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-trisulfonic acid is sourced from PubChem (CID 160601415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).