copper 2-hydroxy-5-[[4-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]benzoate

C31H18CuN6O9S-2 — CID 165362979

IUPACcopper 2-hydroxy-5-[[4-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]benzoate
SMILESO=C([O-])c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4c(O)ccc(/N=N/c5cc(S(=O)(=O)[O-])ccc5[O-])c4[O-])cc3)cc2)ccc1O.[Cu+2]
InChIInChI=1S/C31H22N6O9S.Cu/c38-26-12-9-21(15-23(26)31(42)43)34-32-19-5-1-17(2-6-19)18-3-7-20(8-4-18)33-37-29-28(40)14-11-24(30(29)41)35-36-25-16-22(47(44,45)46)10-13-27(25)39;/h1-16,38-41H,(H,42,43)(H,44,45,46);/q;+2/p-4/b34-32+,36-35+,37-33+;
InChIKeyJTDZBXVSKACZAQ-MANGQQFLSA-J
MW714.13 g/mol
LogP5.42
Rot. Bonds9

About copper 2-hydroxy-5-[[4-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]benzoate

copper 2-hydroxy-5-[[4-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]benzoate (PubChem CID 165362979) has the molecular formula C31H18CuN6O9S-2 and a molecular weight of 714.13 g/mol. Its IUPAC name is copper 2-hydroxy-5-[[4-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]benzoate.

Molecular Properties

Compound Namecopper 2-hydroxy-5-[[4-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]benzoate
PubChem CID165362979
Molecular FormulaC31H18CuN6O9S-2
Molecular Weight714.13 g/mol
Exact Mass713.02
IUPAC Namecopper 2-hydroxy-5-[[4-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]benzoate
SMILESO=C([O-])c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4c(O)ccc(/N=N/c5cc(S(=O)(=O)[O-])ccc5[O-])c4[O-])cc3)cc2)ccc1O.[Cu+2]
InChIInChI=1S/C31H22N6O9S.Cu/c38-26-12-9-21(15-23(26)31(42)43)34-32-19-5-1-17(2-6-19)18-3-7-20(8-4-18)33-37-29-28(40)14-11-24(30(29)41)35-36-25-16-22(47(44,45)46)10-13-27(25)39;/h1-16,38-41H,(H,42,43)(H,44,45,46);/q;+2/p-4/b34-32+,36-35+,37-33+;
InChIKeyJTDZBXVSKACZAQ-MANGQQFLSA-J
XLogP5.42
TPSA258.07 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.13
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate
CID 165363100
copper;sodium;3-[[3-[(3-amino-4-nitrophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]-4-oxidobenzenesulfonate
CID 171391214
copper;tetrasodium;2-[(E)-2-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-sulfonatophenyl]ethenyl]-5-[[3-sulfonato-4-[(2-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 135993874
CID 137177090
CID 137177090
disodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate
CID 135853527
4-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
CID 135514172
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate
CID 165362969
5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate
CID 4604899
disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate
CID 165362993
trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate
CID 136735980
sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135534396

Frequently Asked Questions

What is the IUPAC name of copper 2-hydroxy-5-[[4-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]benzoate?
The IUPAC name of copper 2-hydroxy-5-[[4-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]benzoate (CID 165362979) is copper 2-hydroxy-5-[[4-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]benzoate.
What is the SMILES notation for copper 2-hydroxy-5-[[4-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]benzoate?
The canonical SMILES for copper 2-hydroxy-5-[[4-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]benzoate is O=C([O-])c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4c(O)ccc(/N=N/c5cc(S(=O)(=O)[O-])ccc5[O-])c4[O-])cc3)cc2)ccc1O.[Cu+2].
What is the InChIKey of copper 2-hydroxy-5-[[4-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]benzoate?
The InChIKey is JTDZBXVSKACZAQ-MANGQQFLSA-J. The full InChI is InChI=1S/C31H22N6O9S.Cu/c38-26-12-9-21(15-23(26)31(42)43)34-32-19-5-1-17(2-6-19)18-3-7-20(8-4-18)33-37-29-28(40)14-11-24(30(29)41)35-36-25-16-22(47(44,45)46)10-13-27(25)39;/h1-16,38-41H,(H,42,43)(H,44,45,46);/q;+2/p-4/b34-32+,36-35+,37-33+;.
What are the key properties of copper 2-hydroxy-5-[[4-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]benzoate?
copper 2-hydroxy-5-[[4-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]benzoate has a molecular weight of 714.13 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for copper 2-hydroxy-5-[[4-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]benzoate is sourced from PubChem (CID 165362979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).