copper [3-[[4-[1-[[4-[4-[(4,6-dimethyl-8-sulfonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propan-2-ylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[(Z)-[[[5-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide

C48H40CuF2N16O8S2 — CID 91867182

IUPACcopper [3-[[4-[1-[[4-[4-[(4,6-dimethyl-8-sulfonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propan-2-ylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[(Z)-[[[5-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide
SMILESCc1ccc([C-]=O)c(/N=N/C(=N\[N-]c2cc(S(=O)(=O)O)cc(Nc3nc(F)nc(NC(C)CNc4nc(F)nc(Nc5ccc(/N=N/c6cc(C)c7cc(C)cc(S(=O)(=O)O)c7c6)cc5)n4)n3)c2O)c2ccccc2)c1.[Cu+2]
InChIInChI=1S/C48H40F2N16O8S2.Cu/c1-25-10-11-30(24-67)37(17-25)63-65-42(29-8-6-5-7-9-29)66-64-39-22-34(75(69,70)71)21-38(41(39)68)54-48-58-44(50)56-46(60-48)52-28(4)23-51-45-55-43(49)57-47(59-45)53-31-12-14-32(15-13-31)61-62-33-19-27(3)35-16-26(2)18-40(36(35)20-33)76(72,73)74;/h5-22,28H,23H2,1-4H3,(H7-,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74);/q-2;+2
InChIKeyXZKLHKVKCRIMLG-UHFFFAOYSA-N
MW1134.63 g/mol
LogP10.03
Rot. Bonds18

About copper [3-[[4-[1-[[4-[4-[(4,6-dimethyl-8-sulfonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propan-2-ylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[(Z)-[[[5-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide

copper [3-[[4-[1-[[4-[4-[(4,6-dimethyl-8-sulfonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propan-2-ylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[(Z)-[[[5-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide (PubChem CID 91867182) has the molecular formula C48H40CuF2N16O8S2 and a molecular weight of 1134.63 g/mol. Its IUPAC name is copper [3-[[4-[1-[[4-[4-[(4,6-dimethyl-8-sulfonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propan-2-ylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[(Z)-[[[5-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide.

Molecular Properties

Compound Namecopper [3-[[4-[1-[[4-[4-[(4,6-dimethyl-8-sulfonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propan-2-ylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[(Z)-[[[5-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide
PubChem CID91867182
Molecular FormulaC48H40CuF2N16O8S2
Molecular Weight1134.63 g/mol
Exact Mass1133.19
IUPAC Namecopper [3-[[4-[1-[[4-[4-[(4,6-dimethyl-8-sulfonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propan-2-ylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[(Z)-[[[5-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide
SMILESCc1ccc([C-]=O)c(/N=N/C(=N\[N-]c2cc(S(=O)(=O)O)cc(Nc3nc(F)nc(NC(C)CNc4nc(F)nc(Nc5ccc(/N=N/c6cc(C)c7cc(C)cc(S(=O)(=O)O)c7c6)cc5)n4)n3)c2O)c2ccccc2)c1.[Cu+2]
InChIInChI=1S/C48H40F2N16O8S2.Cu/c1-25-10-11-30(24-67)37(17-25)63-65-42(29-8-6-5-7-9-29)66-64-39-22-34(75(69,70)71)21-38(41(39)68)54-48-58-44(50)56-46(60-48)52-28(4)23-51-45-55-43(49)57-47(59-45)53-31-12-14-32(15-13-31)61-62-33-19-27(3)35-16-26(2)18-40(36(35)20-33)76(72,73)74;/h5-22,28H,23H2,1-4H3,(H7-,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74);/q-2;+2
InChIKeyXZKLHKVKCRIMLG-UHFFFAOYSA-N
XLogP10.03
TPSA347.40 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001134.63
LogP ≤ 510.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze copper [3-[[4-[1-[[4-[4-[(4,6-dimethyl-8-sulfonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propan-2-ylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[(Z)-[[[5-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide with MolForge

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Related Compounds

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
copper (2-hydroxy-3,5-dimethylphenyl)-[(Z)-[[[5-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide
CID 59971375
CID 170851313
CID 170851313
3-[[4-[[4-chloro-6-[2-[[4-fluoro-6-[4-(1-sulfanyloxysulfonyloxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 59824264
3-[[4-[[4-(1-sulfoethylamino)-6-[2-sulfo-4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 88849994
[[[[2-carboxy-5-(sulfomethyl)phenyl]diazenyl]-phenylmethylidene]amino]-[3-[[4-chloro-6-(N-ethyl-3-propylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-methoxysulfonylphenyl]azanide;[[[[2-carboxy-5-(sulfomethyl)phenyl]diazenyl]-phenylmethylidene]amino]-[3-[[4-(3-ethenylsulfonyl-N-ethylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-methoxysulfonylphenyl]azanide;[[[[2-carboxy-5-(sulfomethyl)phenyl]diazenyl]-phenylmethylidene]amino]-[3-[[4-fluoro-6-(4-propylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-methoxysulfonylphenyl]azanide;copper
CID 157434459
[[[[2-carboxy-5-(sulfomethyl)phenyl]diazenyl]-phenylmethylidene]amino]-[3-[[4-chloro-6-[4-(2-methoxysulfonyloxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-methoxysulfonylphenyl]azanide;copper
CID 162250707
3-[[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formyl-5-methylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid
CID 159162967
[[[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+)
CID 159638679
7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
CID 102240210
7-[[4-[[4-[[4-chloro-6-[3-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
CID 89179363
5-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 54188765

Frequently Asked Questions

What is the IUPAC name of copper [3-[[4-[1-[[4-[4-[(4,6-dimethyl-8-sulfonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propan-2-ylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[(Z)-[[[5-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide?
The IUPAC name of copper [3-[[4-[1-[[4-[4-[(4,6-dimethyl-8-sulfonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propan-2-ylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[(Z)-[[[5-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide (CID 91867182) is copper [3-[[4-[1-[[4-[4-[(4,6-dimethyl-8-sulfonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propan-2-ylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[(Z)-[[[5-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide.
What is the SMILES notation for copper [3-[[4-[1-[[4-[4-[(4,6-dimethyl-8-sulfonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propan-2-ylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[(Z)-[[[5-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide?
The canonical SMILES for copper [3-[[4-[1-[[4-[4-[(4,6-dimethyl-8-sulfonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propan-2-ylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[(Z)-[[[5-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide is Cc1ccc([C-]=O)c(/N=N/C(=N\[N-]c2cc(S(=O)(=O)O)cc(Nc3nc(F)nc(NC(C)CNc4nc(F)nc(Nc5ccc(/N=N/c6cc(C)c7cc(C)cc(S(=O)(=O)O)c7c6)cc5)n4)n3)c2O)c2ccccc2)c1.[Cu+2].
What is the InChIKey of copper [3-[[4-[1-[[4-[4-[(4,6-dimethyl-8-sulfonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propan-2-ylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[(Z)-[[[5-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide?
The InChIKey is XZKLHKVKCRIMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40F2N16O8S2.Cu/c1-25-10-11-30(24-67)37(17-25)63-65-42(29-8-6-5-7-9-29)66-64-39-22-34(75(69,70)71)21-38(41(39)68)54-48-58-44(50)56-46(60-48)52-28(4)23-51-45-55-43(49)57-47(59-45)53-31-12-14-32(15-13-31)61-62-33-19-27(3)35-16-26(2)18-40(36(35)20-33)76(72,73)74;/h5-22,28H,23H2,1-4H3,(H7-,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74);/q-2;+2.
What are the key properties of copper [3-[[4-[1-[[4-[4-[(4,6-dimethyl-8-sulfonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propan-2-ylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[(Z)-[[[5-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide?
copper [3-[[4-[1-[[4-[4-[(4,6-dimethyl-8-sulfonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propan-2-ylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[(Z)-[[[5-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide has a molecular weight of 1134.63 g/mol, XLogP of 10.03, 18 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for copper [3-[[4-[1-[[4-[4-[(4,6-dimethyl-8-sulfonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propan-2-ylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]-[(Z)-[[[5-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide is sourced from PubChem (CID 91867182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).