tris(5-(4-methoxyphenyl)-1H-pyrazol-2-ium);tris(4-methylbenzenesulfonate)

C51H54N6O12S3 — CID 139196449

IUPACtris(5-(4-methoxyphenyl)-1H-pyrazol-2-ium);tris(4-methylbenzenesulfonate)
SMILESCOc1ccc(-c2cc[nH+][nH]2)cc1.COc1ccc(-c2cc[nH+][nH]2)cc1.COc1ccc(-c2cc[nH+][nH]2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/3C10H10N2O.3C7H8O3S/c3*1-13-9-4-2-8(3-5-9)10-6-7-11-12-10;3*1-6-2-4-7(5-3-6)11(8,9)10/h3*2-7H,1H3,(H,11,12);3*2-5H,1H3,(H,8,9,10)
InChIKeyXFXKDRYIDUFFRB-UHFFFAOYSA-N
MW1039.22 g/mol
LogP7.21
Rot. Bonds9

About tris(5-(4-methoxyphenyl)-1H-pyrazol-2-ium);tris(4-methylbenzenesulfonate)

tris(5-(4-methoxyphenyl)-1H-pyrazol-2-ium);tris(4-methylbenzenesulfonate) (PubChem CID 139196449) has the molecular formula C51H54N6O12S3 and a molecular weight of 1039.22 g/mol. Its IUPAC name is tris(5-(4-methoxyphenyl)-1H-pyrazol-2-ium);tris(4-methylbenzenesulfonate).

Molecular Properties

Compound Nametris(5-(4-methoxyphenyl)-1H-pyrazol-2-ium);tris(4-methylbenzenesulfonate)
PubChem CID139196449
Molecular FormulaC51H54N6O12S3
Molecular Weight1039.22 g/mol
Exact Mass1038.30
IUPAC Nametris(5-(4-methoxyphenyl)-1H-pyrazol-2-ium);tris(4-methylbenzenesulfonate)
SMILESCOc1ccc(-c2cc[nH+][nH]2)cc1.COc1ccc(-c2cc[nH+][nH]2)cc1.COc1ccc(-c2cc[nH+][nH]2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/3C10H10N2O.3C7H8O3S/c3*1-13-9-4-2-8(3-5-9)10-6-7-11-12-10;3*1-6-2-4-7(5-3-6)11(8,9)10/h3*2-7H,1H3,(H,11,12);3*2-5H,1H3,(H,8,9,10)
InChIKeyXFXKDRYIDUFFRB-UHFFFAOYSA-N
XLogP7.21
TPSA289.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.22
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 15911370
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CID 157165393
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CID 166176950
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CID 144623140
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CID 136803851
methane;1-methoxy-4-(4-methylphenyl)benzene
CID 159881054

Frequently Asked Questions

What is the IUPAC name of tris(5-(4-methoxyphenyl)-1H-pyrazol-2-ium);tris(4-methylbenzenesulfonate)?
The IUPAC name of tris(5-(4-methoxyphenyl)-1H-pyrazol-2-ium);tris(4-methylbenzenesulfonate) (CID 139196449) is tris(5-(4-methoxyphenyl)-1H-pyrazol-2-ium);tris(4-methylbenzenesulfonate).
What is the SMILES notation for tris(5-(4-methoxyphenyl)-1H-pyrazol-2-ium);tris(4-methylbenzenesulfonate)?
The canonical SMILES for tris(5-(4-methoxyphenyl)-1H-pyrazol-2-ium);tris(4-methylbenzenesulfonate) is COc1ccc(-c2cc[nH+][nH]2)cc1.COc1ccc(-c2cc[nH+][nH]2)cc1.COc1ccc(-c2cc[nH+][nH]2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of tris(5-(4-methoxyphenyl)-1H-pyrazol-2-ium);tris(4-methylbenzenesulfonate)?
The InChIKey is XFXKDRYIDUFFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H10N2O.3C7H8O3S/c3*1-13-9-4-2-8(3-5-9)10-6-7-11-12-10;3*1-6-2-4-7(5-3-6)11(8,9)10/h3*2-7H,1H3,(H,11,12);3*2-5H,1H3,(H,8,9,10).
What are the key properties of tris(5-(4-methoxyphenyl)-1H-pyrazol-2-ium);tris(4-methylbenzenesulfonate)?
tris(5-(4-methoxyphenyl)-1H-pyrazol-2-ium);tris(4-methylbenzenesulfonate) has a molecular weight of 1039.22 g/mol, XLogP of 7.21, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-(4-methoxyphenyl)-1H-pyrazol-2-ium);tris(4-methylbenzenesulfonate) is sourced from PubChem (CID 139196449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).