4-(2,6-diphenylpyran-4-ylidene)-1,3,5-trimethylpyrazol-1-ium perchlorate

C23H21ClN2O5 — CID 12808405

IUPAC4-(2,6-diphenylpyran-4-ylidene)-1,3,5-trimethylpyrazol-1-ium perchlorate
SMILESCC1=N[N+](C)=C(C)C1=C1C=C(c2ccccc2)OC(c2ccccc2)=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H21N2O.ClHO4/c1-16-23(17(2)25(3)24-16)20-14-21(18-10-6-4-7-11-18)26-22(15-20)19-12-8-5-9-13-19;2-1(3,4)5/h4-15H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyXUECUNOYTBKROI-UHFFFAOYSA-M
MW440.88 g/mol
LogP0.13
Rot. Bonds2

About 4-(2,6-diphenylpyran-4-ylidene)-1,3,5-trimethylpyrazol-1-ium perchlorate

4-(2,6-diphenylpyran-4-ylidene)-1,3,5-trimethylpyrazol-1-ium perchlorate (PubChem CID 12808405) has the molecular formula C23H21ClN2O5 and a molecular weight of 440.88 g/mol. Its IUPAC name is 4-(2,6-diphenylpyran-4-ylidene)-1,3,5-trimethylpyrazol-1-ium perchlorate.

Molecular Properties

Compound Name4-(2,6-diphenylpyran-4-ylidene)-1,3,5-trimethylpyrazol-1-ium perchlorate
PubChem CID12808405
Molecular FormulaC23H21ClN2O5
Molecular Weight440.88 g/mol
Exact Mass440.11
IUPAC Name4-(2,6-diphenylpyran-4-ylidene)-1,3,5-trimethylpyrazol-1-ium perchlorate
SMILESCC1=N[N+](C)=C(C)C1=C1C=C(c2ccccc2)OC(c2ccccc2)=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H21N2O.ClHO4/c1-16-23(17(2)25(3)24-16)20-14-21(18-10-6-4-7-11-18)26-22(15-20)19-12-8-5-9-13-19;2-1(3,4)5/h4-15H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyXUECUNOYTBKROI-UHFFFAOYSA-M
XLogP0.13
TPSA116.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Pyrylium, 4-(4-(dimethylamino)phenyl)-2,6-diphenyl-, sulfate (1:1)
CID 113002
4-(4-(Dimethylamino)phenyl)-2,6-diphenylpyrylium perchlorate
CID 12278065
6-(4-Dimethylami-nostyryl)-2,4-diphenylpyrylium perchlorate
CID 13710030
Dimethyl-(4-methyl-2-phenylchromen-7-ylidene)azanium
CID 88010727
4-(4-(Dimethylamino)phenyl)-2,6-diphenylpyrylium
CID 113003
Acetyl-(2,6-diphenylpyran-4-ylidene)azanium perchlorate
CID 12368388
4-(2,6-Diphenylpyran-4-ylidene)-3-methylpyrazol-1-ium perchlorate
CID 12808403
4-(2,6-Diphenylpyran-4-ylidene)-3,5-dimethylpyrazol-1-ium perchlorate
CID 12808404
[4-(Dimethylamino)-6-phenylpyran-2-ylidene]-dimethylazanium perchlorate
CID 13485917
4-(4-(3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)phenyl)-2,6-diphenylpyrylium perchlorate
CID 13815713
2,6-Diphenyl-4-(4-dimethylaminostyryl)pyrylium chloride
CID 15686504
2,6-Diphenyl-4-(p-dimethylaminostyryl)pyrylium perchlorate
CID 44719758

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diphenylpyran-4-ylidene)-1,3,5-trimethylpyrazol-1-ium perchlorate?
The IUPAC name of 4-(2,6-diphenylpyran-4-ylidene)-1,3,5-trimethylpyrazol-1-ium perchlorate (CID 12808405) is 4-(2,6-diphenylpyran-4-ylidene)-1,3,5-trimethylpyrazol-1-ium perchlorate.
What is the SMILES notation for 4-(2,6-diphenylpyran-4-ylidene)-1,3,5-trimethylpyrazol-1-ium perchlorate?
The canonical SMILES for 4-(2,6-diphenylpyran-4-ylidene)-1,3,5-trimethylpyrazol-1-ium perchlorate is CC1=N[N+](C)=C(C)C1=C1C=C(c2ccccc2)OC(c2ccccc2)=C1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-(2,6-diphenylpyran-4-ylidene)-1,3,5-trimethylpyrazol-1-ium perchlorate?
The InChIKey is XUECUNOYTBKROI-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21N2O.ClHO4/c1-16-23(17(2)25(3)24-16)20-14-21(18-10-6-4-7-11-18)26-22(15-20)19-12-8-5-9-13-19;2-1(3,4)5/h4-15H,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-(2,6-diphenylpyran-4-ylidene)-1,3,5-trimethylpyrazol-1-ium perchlorate?
4-(2,6-diphenylpyran-4-ylidene)-1,3,5-trimethylpyrazol-1-ium perchlorate has a molecular weight of 440.88 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diphenylpyran-4-ylidene)-1,3,5-trimethylpyrazol-1-ium perchlorate is sourced from PubChem (CID 12808405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).