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

C64H36N16O36S8Ti3 — CID 161491442

IUPACtetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+))
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.O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N\c1ccc(S(=O)(=O)[O-])cc1.[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/4C16H12N4O9S2.3Ti/c4*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;;;/h4*1-8,19H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;;;;3*+4/p-12/b2*18-17+;2*18-17-;;;
InChIKeyKXQVGQCYTXPQKG-PKOWVORYSA-B
MW2005.21 g/mol
LogP-1.00
Rot. Bonds24

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

tetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+)) (PubChem CID 161491442) has the molecular formula C64H36N16O36S8Ti3 and a molecular weight of 2005.21 g/mol. Its IUPAC name is tetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+)).

Molecular Properties

Compound Nametetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+))
PubChem CID161491442
Molecular FormulaC64H36N16O36S8Ti3
Molecular Weight2005.21 g/mol
Exact Mass2003.77
IUPAC Nametetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+))
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.O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N\c1ccc(S(=O)(=O)[O-])cc1.[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/4C16H12N4O9S2.3Ti/c4*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;;;/h4*1-8,19H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;;;;3*+4/p-12/b2*18-17+;2*18-17-;;;
InChIKeyKXQVGQCYTXPQKG-PKOWVORYSA-B
XLogP-1.00
TPSA868.16 Ų
H-Bond Donors4
H-Bond Acceptors48
Rotatable Bonds24
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002005.21
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1048

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

trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate)
CID 159435523
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 tetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+))?
The IUPAC name of tetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+)) (CID 161491442) is tetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+)).
What is the SMILES notation for tetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+))?
The canonical SMILES for tetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+)) 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.O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N\c1ccc(S(=O)(=O)[O-])cc1.[Ti+4].[Ti+4].[Ti+4].
What is the InChIKey of tetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+))?
The InChIKey is KXQVGQCYTXPQKG-PKOWVORYSA-B. The full InChI is InChI=1S/4C16H12N4O9S2.3Ti/c4*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;;;/h4*1-8,19H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;;;;3*+4/p-12/b2*18-17+;2*18-17-;;;.
What are the key properties of tetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+))?
tetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+)) has a molecular weight of 2005.21 g/mol, XLogP of -1.00, 24 rotatable bonds, 4 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+)) is sourced from PubChem (CID 161491442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).