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

C22H19ClN2O5 — CID 12808404

IUPAC4-(2,6-diphenylpyran-4-ylidene)-3,5-dimethylpyrazol-1-ium perchlorate
SMILESCC1=N[NH+]=C(C)C1=C1C=C(c2ccccc2)OC(c2ccccc2)=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H18N2O.ClHO4/c1-15-22(16(2)24-23-15)19-13-20(17-9-5-3-6-10-17)25-21(14-19)18-11-7-4-8-12-18;2-1(3,4)5/h3-14H,1-2H3;(H,2,3,4,5)
InChIKeyDKAMFVHXCZLKDR-UHFFFAOYSA-N
MW426.86 g/mol
LogP-1.43
Rot. Bonds2

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

4-(2,6-diphenylpyran-4-ylidene)-3,5-dimethylpyrazol-1-ium perchlorate (PubChem CID 12808404) has the molecular formula C22H19ClN2O5 and a molecular weight of 426.86 g/mol. Its IUPAC name is 4-(2,6-diphenylpyran-4-ylidene)-3,5-dimethylpyrazol-1-ium perchlorate.

Molecular Properties

Compound Name4-(2,6-diphenylpyran-4-ylidene)-3,5-dimethylpyrazol-1-ium perchlorate
PubChem CID12808404
Molecular FormulaC22H19ClN2O5
Molecular Weight426.86 g/mol
Exact Mass426.10
IUPAC Name4-(2,6-diphenylpyran-4-ylidene)-3,5-dimethylpyrazol-1-ium perchlorate
SMILESCC1=N[NH+]=C(C)C1=C1C=C(c2ccccc2)OC(c2ccccc2)=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H18N2O.ClHO4/c1-15-22(16(2)24-23-15)19-13-20(17-9-5-3-6-10-17)25-21(14-19)18-11-7-4-8-12-18;2-1(3,4)5/h3-14H,1-2H3;(H,2,3,4,5)
InChIKeyDKAMFVHXCZLKDR-UHFFFAOYSA-N
XLogP-1.43
TPSA127.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 5-1.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-Dimethyl-5-phenylfuran-3-imine
CID 13333784
5-Methyl-2,2-diphenylfuran-3-imine
CID 44329756
4-(4-(Dimethylamino)phenyl)-2,6-diphenylpyrylium perchlorate
CID 12278065
6-(4-Dimethylami-nostyryl)-2,4-diphenylpyrylium perchlorate
CID 13710030
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)-1,3,5-trimethylpyrazol-1-ium perchlorate
CID 12808405
2,6-Diphenyl-4-(p-dimethylaminostyryl)pyrylium perchlorate
CID 44719758
[4-[(1,3-Diphenyl-6,7-dihydrocyclopenta[c]pyran-5-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
CID 45148665
2,6-Diphenyl-4-(p-aminophenyl)pyrylium perchlorate
CID 85801129
4-(N,N-dimethylaminophenyl)-2,6-diphenylpyrylium perchlorate
CID 129760252
(2Z)-2-(4,6-diphenylpyran-2-ylidene)indol-1-ium perchlorate
CID 134909558

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diphenylpyran-4-ylidene)-3,5-dimethylpyrazol-1-ium perchlorate?
The IUPAC name of 4-(2,6-diphenylpyran-4-ylidene)-3,5-dimethylpyrazol-1-ium perchlorate (CID 12808404) is 4-(2,6-diphenylpyran-4-ylidene)-3,5-dimethylpyrazol-1-ium perchlorate.
What is the SMILES notation for 4-(2,6-diphenylpyran-4-ylidene)-3,5-dimethylpyrazol-1-ium perchlorate?
The canonical SMILES for 4-(2,6-diphenylpyran-4-ylidene)-3,5-dimethylpyrazol-1-ium perchlorate is CC1=N[NH+]=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)-3,5-dimethylpyrazol-1-ium perchlorate?
The InChIKey is DKAMFVHXCZLKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O.ClHO4/c1-15-22(16(2)24-23-15)19-13-20(17-9-5-3-6-10-17)25-21(14-19)18-11-7-4-8-12-18;2-1(3,4)5/h3-14H,1-2H3;(H,2,3,4,5).
What are the key properties of 4-(2,6-diphenylpyran-4-ylidene)-3,5-dimethylpyrazol-1-ium perchlorate?
4-(2,6-diphenylpyran-4-ylidene)-3,5-dimethylpyrazol-1-ium perchlorate has a molecular weight of 426.86 g/mol, XLogP of -1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diphenylpyran-4-ylidene)-3,5-dimethylpyrazol-1-ium perchlorate is sourced from PubChem (CID 12808404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).