octakis(3,5-diphenyl-1H-pyrazol-2-ium);hydrogen sulfate;disulfate;trihydrate

C120H114N16O27S6 — CID 139195808

IUPACoctakis(3,5-diphenyl-1H-pyrazol-2-ium);hydrogen sulfate;disulfate;trihydrate
SMILESO.O.O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1
InChIInChI=1S/8C15H12N2.6H2O4S.3H2O/c8*1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13;6*1-5(2,3)4;;;/h8*1-11H,(H,16,17);6*(H2,1,2,3,4);3*1H2
InChIKeyDYFGJMWZQAJHFY-UHFFFAOYSA-N
MW2404.72 g/mol
LogP16.17
Rot. Bonds16

About octakis(3,5-diphenyl-1H-pyrazol-2-ium);hydrogen sulfate;disulfate;trihydrate

octakis(3,5-diphenyl-1H-pyrazol-2-ium);hydrogen sulfate;disulfate;trihydrate (PubChem CID 139195808) has the molecular formula C120H114N16O27S6 and a molecular weight of 2404.72 g/mol. Its IUPAC name is octakis(3,5-diphenyl-1H-pyrazol-2-ium);hydrogen sulfate;disulfate;trihydrate.

Molecular Properties

Compound Nameoctakis(3,5-diphenyl-1H-pyrazol-2-ium);hydrogen sulfate;disulfate;trihydrate
PubChem CID139195808
Molecular FormulaC120H114N16O27S6
Molecular Weight2404.72 g/mol
Exact Mass2402.64
IUPAC Nameoctakis(3,5-diphenyl-1H-pyrazol-2-ium);hydrogen sulfate;disulfate;trihydrate
SMILESO.O.O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1
InChIInChI=1S/8C15H12N2.6H2O4S.3H2O/c8*1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13;6*1-5(2,3)4;;;/h8*1-11H,(H,16,17);6*(H2,1,2,3,4);3*1H2
InChIKeyDYFGJMWZQAJHFY-UHFFFAOYSA-N
XLogP16.17
TPSA804.18 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002404.72
LogP ≤ 516.17
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

CID 139065503
CID 139065503
Di-mu-methoxido-kappa^4^O:O-bis[bis(3-methyl-5-phenyl-1H-pyrazole-kappaN^2^)copper(II)] bis(perchlorate)
CID 139073226
CID 139090023
CID 139090023
tetrasilver;octakis(4-benzyl-3,5-dimethyl-1H-pyrazole);disulfate
CID 168349338
bis(copper(1+));hexakis(3,5-diphenyl-1H-pyrazole);sulfate
CID 168349340
disilver;hexakis(3,5-diphenyl-1H-pyrazole);sulfate
CID 168349341
chloroplatinum;bis(copper(1+));bis(3,5-diphenyl-1H-pyrazole);tetrakis(3,5-diphenylpyrazol-1-ide)
CID 59146594
disilver;chloroplatinum;bis(3,5-diphenyl-1H-pyrazole);tetrakis(3,5-diphenylpyrazol-1-ide)
CID 59146595
chloroplatinum;3,5-diphenyl-1H-pyrazole;bis(3,5-diphenylpyrazol-1-ide)
CID 59146596
tetrakis(3,5-diphenyl-1H-pyrazol-4-yl)boranuide
CID 88328171
5-(2-phenylphenyl)-3-[3-[5-(2-phenylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole;5-(3-phenylphenyl)-3-[3-[5-(3-phenylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 144790736
3-phenyl-5-[3-[5-[4-[4-[3-[3-(5-phenyl-1H-pyrazol-3-yl)phenyl]-1H-pyrazol-5-yl]phenyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 147081797

Frequently Asked Questions

What is the IUPAC name of octakis(3,5-diphenyl-1H-pyrazol-2-ium);hydrogen sulfate;disulfate;trihydrate?
The IUPAC name of octakis(3,5-diphenyl-1H-pyrazol-2-ium);hydrogen sulfate;disulfate;trihydrate (CID 139195808) is octakis(3,5-diphenyl-1H-pyrazol-2-ium);hydrogen sulfate;disulfate;trihydrate.
What is the SMILES notation for octakis(3,5-diphenyl-1H-pyrazol-2-ium);hydrogen sulfate;disulfate;trihydrate?
The canonical SMILES for octakis(3,5-diphenyl-1H-pyrazol-2-ium);hydrogen sulfate;disulfate;trihydrate is O.O.O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1.
What is the InChIKey of octakis(3,5-diphenyl-1H-pyrazol-2-ium);hydrogen sulfate;disulfate;trihydrate?
The InChIKey is DYFGJMWZQAJHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/8C15H12N2.6H2O4S.3H2O/c8*1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13;6*1-5(2,3)4;;;/h8*1-11H,(H,16,17);6*(H2,1,2,3,4);3*1H2.
What are the key properties of octakis(3,5-diphenyl-1H-pyrazol-2-ium);hydrogen sulfate;disulfate;trihydrate?
octakis(3,5-diphenyl-1H-pyrazol-2-ium);hydrogen sulfate;disulfate;trihydrate has a molecular weight of 2404.72 g/mol, XLogP of 16.17, 16 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(3,5-diphenyl-1H-pyrazol-2-ium);hydrogen sulfate;disulfate;trihydrate is sourced from PubChem (CID 139195808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).