tricopper;bis([3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide);[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-(4-sulfophenyl)methylidene]amino]azanide;tris(sulfur trioxide)

C93H78Cl2Cu3FN27O30S8 — CID 159248613

About tricopper;bis([3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide);[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-(4-sulfophenyl)methylidene]amino]azanide;tris(sulfur trioxide)

tricopper;bis([3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide);[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-(4-sulfophenyl)methylidene]amino]azanide;tris(sulfur trioxide) (PubChem CID 159248613) has the molecular formula C93H78Cl2Cu3FN27O30S8 and a molecular weight of 2590.88 g/mol. Its IUPAC name is tricopper;bis([3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide);[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-(4-sulfophenyl)methylidene]amino]azanide;tris(sulfur trioxide).

Molecular Properties

• Compound Name: tricopper;bis([3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide);[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-(4-sulfophenyl)methylidene]amino]azanide;tris(sulfur trioxide)
• PubChem CID: 159248613
• Molecular Formula: C93H78Cl2Cu3FN27O30S8
• Molecular Weight: 2590.88 g/mol
• Exact Mass: 2586.04
• IUPAC Name: tricopper;bis([3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide);[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-(4-sulfophenyl)methylidene]amino]azanide;tris(sulfur trioxide)
• SMILES: C=CS(=O)(=O)CCOCCNc1nc(F)nc(Nc2cc(S(=O)(=O)O)cc([N-]N=C(/N=N/c3ccccc3[C-]=O)c3ccc(S(=O)(=O)O)cc3)c2O)n1.CCN(c1cccc(C)c1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc([N-]N=C(/N=N/c3ccccc3[C-]=O)c3ccccc3)c2O)n1.CCN(c1cccc(C)c1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc([N-]N=C(/N=N/c3ccccc3[C-]=O)c3ccccc3)c2O)n1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Cu+2].[Cu+2].[Cu+2]
• InChI: InChI=1S/2C32H26ClN9O5S.C29H26FN9O11S3.3Cu.3O3S/c2*1-3-42(23-14-9-10-20(2)16-23)32-36-30(33)35-31(37-32)34-26-17-24(48(45,46)47)18-27(28(26)44)39-41-29(21-11-5-4-6-12-21)40-38-25-15-8-7-13-22(25)19-43;1-2-51(42,43)14-13-50-12-11-31-28-33-27(30)34-29(35-28)32-23-15-21(53(47,48)49)16-24(25(23)41)37-39-26(18-7-9-20(10-8-18)52(44,45)46)38-36-22-6-4-3-5-19(22)17-40;;;;3*1-4(2)3/h2*4-18H,3H2,1-2H3,(H3-,34,35,36,37,38,39,40,41,43,44,45,46,47);2-10,15-16H,1,11-14H2,(H5-,31,32,33,34,35,36,37,38,39,40,41,44,45,46,47,48,49);;;;;;/q3*-2;3*+2
• InChIKey: FPEPPLFFIINVND-UHFFFAOYSA-N
• XLogP: 15.12
• TPSA: 850.53 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 47
• Rotatable Bonds: 39
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2590.88
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tricopper;bis([3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide);[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-(4-sulfophenyl)methylidene]amino]azanide;tris(sulfur trioxide)?

The IUPAC name of tricopper;bis([3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide);[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-(4-sulfophenyl)methylidene]amino]azanide;tris(sulfur trioxide) (CID 159248613) is tricopper;bis([3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide);[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-(4-sulfophenyl)methylidene]amino]azanide;tris(sulfur trioxide).

What is the SMILES notation for tricopper;bis([3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide);[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-(4-sulfophenyl)methylidene]amino]azanide;tris(sulfur trioxide)?

The canonical SMILES for tricopper;bis([3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide);[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-(4-sulfophenyl)methylidene]amino]azanide;tris(sulfur trioxide) is C=CS(=O)(=O)CCOCCNc1nc(F)nc(Nc2cc(S(=O)(=O)O)cc([N-]N=C(/N=N/c3ccccc3[C-]=O)c3ccc(S(=O)(=O)O)cc3)c2O)n1.CCN(c1cccc(C)c1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc([N-]N=C(/N=N/c3ccccc3[C-]=O)c3ccccc3)c2O)n1.CCN(c1cccc(C)c1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc([N-]N=C(/N=N/c3ccccc3[C-]=O)c3ccccc3)c2O)n1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Cu+2].[Cu+2].[Cu+2].

What is the InChIKey of tricopper;bis([3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide);[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-(4-sulfophenyl)methylidene]amino]azanide;tris(sulfur trioxide)?

The InChIKey is FPEPPLFFIINVND-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H26ClN9O5S.C29H26FN9O11S3.3Cu.3O3S/c2*1-3-42(23-14-9-10-20(2)16-23)32-36-30(33)35-31(37-32)34-26-17-24(48(45,46)47)18-27(28(26)44)39-41-29(21-11-5-4-6-12-21)40-38-25-15-8-7-13-22(25)19-43;1-2-51(42,43)14-13-50-12-11-31-28-33-27(30)34-29(35-28)32-23-15-21(53(47,48)49)16-24(25(23)41)37-39-26(18-7-9-20(10-8-18)52(44,45)46)38-36-22-6-4-3-5-19(22)17-40;;;;3*1-4(2)3/h2*4-18H,3H2,1-2H3,(H3-,34,35,36,37,38,39,40,41,43,44,45,46,47);2-10,15-16H,1,11-14H2,(H5-,31,32,33,34,35,36,37,38,39,40,41,44,45,46,47,48,49);;;;;;/q3*-2;3*+2;;;.

What are the key properties of tricopper;bis([3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide);[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-(4-sulfophenyl)methylidene]amino]azanide;tris(sulfur trioxide)?

tricopper;bis([3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide);[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-(4-sulfophenyl)methylidene]amino]azanide;tris(sulfur trioxide) has a molecular weight of 2590.88 g/mol, XLogP of 15.12, 39 rotatable bonds, 11 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for tricopper;bis([3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide);[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[[[[2-(oxomethyl)phenyl]diazenyl]-(4-sulfophenyl)methylidene]amino]azanide;tris(sulfur trioxide) is sourced from PubChem (CID 159248613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).