copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)

C34H22CuN4O6 — CID 175731451

IUPACcopper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)
SMILESO=C(O)c1cc2ccccc2c(/N=N/c2ccccc2)c1[O-].O=C(O)c1cc2ccccc2c(/N=N/c2ccccc2)c1[O-].[Cu+2]
InChIInChI=1S/2C17H12N2O3.Cu/c2*20-16-14(17(21)22)10-11-6-4-5-9-13(11)15(16)19-18-12-7-2-1-3-8-12;/h2*1-10,20H,(H,21,22);/q;;+2/p-2/b2*19-18+;
InChIKeyOPZGSCYAVKVXQO-VFUQPONKSA-L
MW646.12 g/mol
LogP8.05
Rot. Bonds6

About copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)

copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate) (PubChem CID 175731451) has the molecular formula C34H22CuN4O6 and a molecular weight of 646.12 g/mol. Its IUPAC name is copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate).

Molecular Properties

Compound Namecopper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)
PubChem CID175731451
Molecular FormulaC34H22CuN4O6
Molecular Weight646.12 g/mol
Exact Mass645.08
IUPAC Namecopper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)
SMILESO=C(O)c1cc2ccccc2c(/N=N/c2ccccc2)c1[O-].O=C(O)c1cc2ccccc2c(/N=N/c2ccccc2)c1[O-].[Cu+2]
InChIInChI=1S/2C17H12N2O3.Cu/c2*20-16-14(17(21)22)10-11-6-4-5-9-13(11)15(16)19-18-12-7-2-1-3-8-12;/h2*1-10,20H,(H,21,22);/q;;+2/p-2/b2*19-18+;
InChIKeyOPZGSCYAVKVXQO-VFUQPONKSA-L
XLogP8.05
TPSA170.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.12
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135487685
copper 3-carboxy-1-[[2-oxido-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalen-2-olate
CID 170853804
calcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate
CID 135666507
bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane
CID 167712727
aluminum 4-(3-carboxy-2-oxidonaphthalen-1-yl)-3-oxidonaphthalene-2-carboxylate
CID 54682510
CID 135853525
CID 135853525
disodium;3-(C-hydroxy-N-phenylcarbonimidoyl)-1-[[4-[4-[[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxidonaphthalen-1-yl]diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]naphthalen-2-olate
CID 136714728
dicesium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate
CID 54702486
strontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate
CID 135666449
3-methoxy-N-phenyl-4-phenyldiazenylnaphthalene-2-carboxamide
CID 137389574
calcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 136864822
calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 136714496

Frequently Asked Questions

What is the IUPAC name of copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)?
The IUPAC name of copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate) (CID 175731451) is copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate).
What is the SMILES notation for copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)?
The canonical SMILES for copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate) is O=C(O)c1cc2ccccc2c(/N=N/c2ccccc2)c1[O-].O=C(O)c1cc2ccccc2c(/N=N/c2ccccc2)c1[O-].[Cu+2].
What is the InChIKey of copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)?
The InChIKey is OPZGSCYAVKVXQO-VFUQPONKSA-L. The full InChI is InChI=1S/2C17H12N2O3.Cu/c2*20-16-14(17(21)22)10-11-6-4-5-9-13(11)15(16)19-18-12-7-2-1-3-8-12;/h2*1-10,20H,(H,21,22);/q;;+2/p-2/b2*19-18+;.
What are the key properties of copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)?
copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate) has a molecular weight of 646.12 g/mol, XLogP of 8.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate) is sourced from PubChem (CID 175731451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).