trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate)

C48H27Al3N12O27S6 — CID 159435523

IUPACtrialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate)
SMILESO=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)[O-])cc1.O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)[O-])cc1.O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N\c1ccc(S(=O)(=O)[O-])cc1.[Al+3].[Al+3].[Al+3]
InChIInChI=1S/3C16H12N4O9S2.3Al/c3*21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h3*1-8,19H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;;;3*+3/p-9/b2*18-17+;18-17-;;;
InChIKeyMYOOJERJPMOFBY-FPVDSDMSSA-E
MW1477.15 g/mol
LogP-1.88
Rot. Bonds18

About trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate)

trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate) (PubChem CID 159435523) has the molecular formula C48H27Al3N12O27S6 and a molecular weight of 1477.15 g/mol. Its IUPAC name is trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate).

Molecular Properties

Compound Nametrialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate)
PubChem CID159435523
Molecular FormulaC48H27Al3N12O27S6
Molecular Weight1477.15 g/mol
Exact Mass1475.89
IUPAC Nametrialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate)
SMILESO=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)[O-])cc1.O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)[O-])cc1.O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N\c1ccc(S(=O)(=O)[O-])cc1.[Al+3].[Al+3].[Al+3]
InChIInChI=1S/3C16H12N4O9S2.3Al/c3*21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h3*1-8,19H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;;;3*+3/p-9/b2*18-17+;18-17-;;;
InChIKeyMYOOJERJPMOFBY-FPVDSDMSSA-E
XLogP-1.88
TPSA651.12 Ų
H-Bond Donors3
H-Bond Acceptors36
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001477.15
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1036

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

tetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+))
CID 161491442
trisodium;4-[[4-[C-oxido-N-(2-sulfooxyethylsulfonyl)carbonimidoyl]phenyl]diazenyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate
CID 136822890
3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate
CID 135768316
4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564870
sodium 4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 135564885
4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate;manganese(2+)
CID 170842141
4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid
CID 155629686
6-[[5-carboxy-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-3-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonate;copper
CID 135981109
sodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate
CID 135568354
5-amino-4-[(4-fluorophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
CID 1494865
4-[5-isocyano-4-[(4-methoxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
CID 136592145

Frequently Asked Questions

What is the IUPAC name of trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate)?
The IUPAC name of trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate) (CID 159435523) is trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate).
What is the SMILES notation for trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate)?
The canonical SMILES for trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate) is O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)[O-])cc1.O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)[O-])cc1.O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N\c1ccc(S(=O)(=O)[O-])cc1.[Al+3].[Al+3].[Al+3].
What is the InChIKey of trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate)?
The InChIKey is MYOOJERJPMOFBY-FPVDSDMSSA-E. The full InChI is InChI=1S/3C16H12N4O9S2.3Al/c3*21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h3*1-8,19H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;;;3*+3/p-9/b2*18-17+;18-17-;;;.
What are the key properties of trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate)?
trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate) has a molecular weight of 1477.15 g/mol, XLogP of -1.88, 18 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate) is sourced from PubChem (CID 159435523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).