2-(2,6-diphenylpyran-4-ylidene)-1-methylpyrrol-1-ium perchlorate

C22H18ClNO5 — CID 45046433

IUPAC2-(2,6-diphenylpyran-4-ylidene)-1-methylpyrrol-1-ium perchlorate
SMILESC[N+]1=CC=CC1=C1C=C(c2ccccc2)OC(c2ccccc2)=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H18NO.ClHO4/c1-23-14-8-13-20(23)19-15-21(17-9-4-2-5-10-17)24-22(16-19)18-11-6-3-7-12-18;2-1(3,4)5/h2-16H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyRBUBOHALPDVCGQ-UHFFFAOYSA-M
MW411.84 g/mol
LogP-0.12
Rot. Bonds2

About 2-(2,6-diphenylpyran-4-ylidene)-1-methylpyrrol-1-ium perchlorate

2-(2,6-diphenylpyran-4-ylidene)-1-methylpyrrol-1-ium perchlorate (PubChem CID 45046433) has the molecular formula C22H18ClNO5 and a molecular weight of 411.84 g/mol. Its IUPAC name is 2-(2,6-diphenylpyran-4-ylidene)-1-methylpyrrol-1-ium perchlorate.

Molecular Properties

Compound Name2-(2,6-diphenylpyran-4-ylidene)-1-methylpyrrol-1-ium perchlorate
PubChem CID45046433
Molecular FormulaC22H18ClNO5
Molecular Weight411.84 g/mol
Exact Mass411.09
IUPAC Name2-(2,6-diphenylpyran-4-ylidene)-1-methylpyrrol-1-ium perchlorate
SMILESC[N+]1=CC=CC1=C1C=C(c2ccccc2)OC(c2ccccc2)=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H18NO.ClHO4/c1-23-14-8-13-20(23)19-15-21(17-9-4-2-5-10-17)24-22(16-19)18-11-6-3-7-12-18;2-1(3,4)5/h2-16H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyRBUBOHALPDVCGQ-UHFFFAOYSA-M
XLogP-0.12
TPSA104.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,6-diphenylpyran-4-ylidene)-1-methylpyrrol-1-ium perchlorate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diphenylpyran-4-ylidene)-1-methylpyrrol-1-ium perchlorate?
The IUPAC name of 2-(2,6-diphenylpyran-4-ylidene)-1-methylpyrrol-1-ium perchlorate (CID 45046433) is 2-(2,6-diphenylpyran-4-ylidene)-1-methylpyrrol-1-ium perchlorate.
What is the SMILES notation for 2-(2,6-diphenylpyran-4-ylidene)-1-methylpyrrol-1-ium perchlorate?
The canonical SMILES for 2-(2,6-diphenylpyran-4-ylidene)-1-methylpyrrol-1-ium perchlorate is C[N+]1=CC=CC1=C1C=C(c2ccccc2)OC(c2ccccc2)=C1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-(2,6-diphenylpyran-4-ylidene)-1-methylpyrrol-1-ium perchlorate?
The InChIKey is RBUBOHALPDVCGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18NO.ClHO4/c1-23-14-8-13-20(23)19-15-21(17-9-4-2-5-10-17)24-22(16-19)18-11-6-3-7-12-18;2-1(3,4)5/h2-16H,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-(2,6-diphenylpyran-4-ylidene)-1-methylpyrrol-1-ium perchlorate?
2-(2,6-diphenylpyran-4-ylidene)-1-methylpyrrol-1-ium perchlorate has a molecular weight of 411.84 g/mol, XLogP of -0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diphenylpyran-4-ylidene)-1-methylpyrrol-1-ium perchlorate is sourced from PubChem (CID 45046433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).