zinc;5-[[4-[[7-(cyclodecapentaenyldiazenyl)-8-hydroxy-6-methylsulfonyl-3-sulfonaphthalen-1-yl]amino]-6-[3-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(naphthalen-1-yldiazenyl)naphthalene-2,7-disulfonic acid;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;methanesulfonic acid

C85H65N19O21S7Zn — CID 159168025

About zinc;5-[[4-[[7-(cyclodecapentaenyldiazenyl)-8-hydroxy-6-methylsulfonyl-3-sulfonaphthalen-1-yl]amino]-6-[3-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(naphthalen-1-yldiazenyl)naphthalene-2,7-disulfonic acid;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;methanesulfonic acid

zinc;5-[[4-[[7-(cyclodecapentaenyldiazenyl)-8-hydroxy-6-methylsulfonyl-3-sulfonaphthalen-1-yl]amino]-6-[3-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(naphthalen-1-yldiazenyl)naphthalene-2,7-disulfonic acid;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;methanesulfonic acid (PubChem CID 159168025) has the molecular formula C85H65N19O21S7Zn and a molecular weight of 1978.43 g/mol. Its IUPAC name is zinc;5-[[4-[[7-(cyclodecapentaenyldiazenyl)-8-hydroxy-6-methylsulfonyl-3-sulfonaphthalen-1-yl]amino]-6-[3-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(naphthalen-1-yldiazenyl)naphthalene-2,7-disulfonic acid;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;methanesulfonic acid.

Molecular Properties

• Compound Name: zinc;5-[[4-[[7-(cyclodecapentaenyldiazenyl)-8-hydroxy-6-methylsulfonyl-3-sulfonaphthalen-1-yl]amino]-6-[3-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(naphthalen-1-yldiazenyl)naphthalene-2,7-disulfonic acid;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;methanesulfonic acid
• PubChem CID: 159168025
• Molecular Formula: C85H65N19O21S7Zn
• Molecular Weight: 1978.43 g/mol
• Exact Mass: 1975.19
• IUPAC Name: zinc;5-[[4-[[7-(cyclodecapentaenyldiazenyl)-8-hydroxy-6-methylsulfonyl-3-sulfonaphthalen-1-yl]amino]-6-[3-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(naphthalen-1-yldiazenyl)naphthalene-2,7-disulfonic acid;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;methanesulfonic acid
• SMILES: CS(=O)(=O)Nc1cccc(Nc2nc(Nc3cc(S(=O)(=O)O)cc4cc(S(C)(=O)=O)c(/N=N/c5ccccccccc5)c(O)c34)nc(Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cccc6ccccc56)c(O)c34)n2)c1.CS(=O)(=O)O.CS(=O)(=O)O.[Zn+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C51H41N11O15S5.C32H16N8.2CH4O3S.Zn/c1-78(65,66)41-24-30-22-35(80(69,70)71)27-39(43(30)47(63)45(41)60-58-32-16-8-6-4-3-5-7-9-17-32)53-50-55-49(52-33-18-13-19-34(26-33)62-79(2,67)68)56-51(57-50)54-40-28-36(81(72,73)74)23-31-25-42(82(75,76)77)46(48(64)44(31)40)61-59-38-21-12-15-29-14-10-11-20-37(29)38;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;2*1-5(2,3)4;/h3-28,62-64H,1-2H3,(H,69,70,71)(H,72,73,74)(H,75,76,77)(H3,52,53,54,55,56,57);1-16H;2*1H3,(H,2,3,4);/q;-2;;;+2/b4-3-,5-3-,6-4-,7-5+,8-6+,9-7+,16-8+,17-9-,32-16+,32-17+,60-58+,61-59+
• InChIKey: QOVUZKKONTZYPG-AXZMLVPYSA-N
• XLogP: 15.58
• TPSA: 622.36 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1978.43
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}

Frequently Asked Questions

What is the IUPAC name of zinc;5-[[4-[[7-(cyclodecapentaenyldiazenyl)-8-hydroxy-6-methylsulfonyl-3-sulfonaphthalen-1-yl]amino]-6-[3-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(naphthalen-1-yldiazenyl)naphthalene-2,7-disulfonic acid;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;methanesulfonic acid?

The IUPAC name of zinc;5-[[4-[[7-(cyclodecapentaenyldiazenyl)-8-hydroxy-6-methylsulfonyl-3-sulfonaphthalen-1-yl]amino]-6-[3-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(naphthalen-1-yldiazenyl)naphthalene-2,7-disulfonic acid;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;methanesulfonic acid (CID 159168025) is zinc;5-[[4-[[7-(cyclodecapentaenyldiazenyl)-8-hydroxy-6-methylsulfonyl-3-sulfonaphthalen-1-yl]amino]-6-[3-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(naphthalen-1-yldiazenyl)naphthalene-2,7-disulfonic acid;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;methanesulfonic acid.

What is the SMILES notation for zinc;5-[[4-[[7-(cyclodecapentaenyldiazenyl)-8-hydroxy-6-methylsulfonyl-3-sulfonaphthalen-1-yl]amino]-6-[3-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(naphthalen-1-yldiazenyl)naphthalene-2,7-disulfonic acid;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;methanesulfonic acid?

The canonical SMILES for zinc;5-[[4-[[7-(cyclodecapentaenyldiazenyl)-8-hydroxy-6-methylsulfonyl-3-sulfonaphthalen-1-yl]amino]-6-[3-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(naphthalen-1-yldiazenyl)naphthalene-2,7-disulfonic acid;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;methanesulfonic acid is CS(=O)(=O)Nc1cccc(Nc2nc(Nc3cc(S(=O)(=O)O)cc4cc(S(C)(=O)=O)c(/N=N/c5ccccccccc5)c(O)c34)nc(Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cccc6ccccc56)c(O)c34)n2)c1.CS(=O)(=O)O.CS(=O)(=O)O.[Zn+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of zinc;5-[[4-[[7-(cyclodecapentaenyldiazenyl)-8-hydroxy-6-methylsulfonyl-3-sulfonaphthalen-1-yl]amino]-6-[3-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(naphthalen-1-yldiazenyl)naphthalene-2,7-disulfonic acid;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;methanesulfonic acid?

The InChIKey is QOVUZKKONTZYPG-AXZMLVPYSA-N. The full InChI is InChI=1S/C51H41N11O15S5.C32H16N8.2CH4O3S.Zn/c1-78(65,66)41-24-30-22-35(80(69,70)71)27-39(43(30)47(63)45(41)60-58-32-16-8-6-4-3-5-7-9-17-32)53-50-55-49(52-33-18-13-19-34(26-33)62-79(2,67)68)56-51(57-50)54-40-28-36(81(72,73)74)23-31-25-42(82(75,76)77)46(48(64)44(31)40)61-59-38-21-12-15-29-14-10-11-20-37(29)38;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;2*1-5(2,3)4;/h3-28,62-64H,1-2H3,(H,69,70,71)(H,72,73,74)(H,75,76,77)(H3,52,53,54,55,56,57);1-16H;2*1H3,(H,2,3,4);/q;-2;;;+2/b4-3-,5-3-,6-4-,7-5+,8-6+,9-7+,16-8+,17-9-,32-16+,32-17+,60-58+,61-59+;;;;.

What are the key properties of zinc;5-[[4-[[7-(cyclodecapentaenyldiazenyl)-8-hydroxy-6-methylsulfonyl-3-sulfonaphthalen-1-yl]amino]-6-[3-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(naphthalen-1-yldiazenyl)naphthalene-2,7-disulfonic acid;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;methanesulfonic acid?

zinc;5-[[4-[[7-(cyclodecapentaenyldiazenyl)-8-hydroxy-6-methylsulfonyl-3-sulfonaphthalen-1-yl]amino]-6-[3-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(naphthalen-1-yldiazenyl)naphthalene-2,7-disulfonic acid;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;methanesulfonic acid has a molecular weight of 1978.43 g/mol, XLogP of 15.58, 16 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;5-[[4-[[7-(cyclodecapentaenyldiazenyl)-8-hydroxy-6-methylsulfonyl-3-sulfonaphthalen-1-yl]amino]-6-[3-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(naphthalen-1-yldiazenyl)naphthalene-2,7-disulfonic acid;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;methanesulfonic acid is sourced from PubChem (CID 159168025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).