[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium perchlorate

C25H20ClNO5 — CID 22119760

IUPAC[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium perchlorate
SMILES[NH2+]=C1C=CC(=CC=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H19NO.ClHO4/c26-23-15-13-19(14-16-23)11-12-20-17-24(21-7-3-1-4-8-21)27-25(18-20)22-9-5-2-6-10-22;2-1(3,4)5/h1-18,26H;(H,2,3,4,5)/b19-11-,26-23?;
InChIKeyDZVDELZUSRUWIM-XDYCBUJBSA-N
MW449.89 g/mol
LogP-0.48
Rot. Bonds3

About [4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium perchlorate

[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium perchlorate (PubChem CID 22119760) has the molecular formula C25H20ClNO5 and a molecular weight of 449.89 g/mol. Its IUPAC name is [4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium perchlorate.

Molecular Properties

Compound Name[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium perchlorate
PubChem CID22119760
Molecular FormulaC25H20ClNO5
Molecular Weight449.89 g/mol
Exact Mass449.10
IUPAC Name[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium perchlorate
SMILES[NH2+]=C1C=CC(=CC=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H19NO.ClHO4/c26-23-15-13-19(14-16-23)11-12-20-17-24(21-7-3-1-4-8-21)27-25(18-20)22-9-5-2-6-10-22;2-1(3,4)5/h1-18,26H;(H,2,3,4,5)/b19-11-,26-23?;
InChIKeyDZVDELZUSRUWIM-XDYCBUJBSA-N
XLogP-0.48
TPSA127.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium 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 [4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium perchlorate?
The IUPAC name of [4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium perchlorate (CID 22119760) is [4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium perchlorate.
What is the SMILES notation for [4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium perchlorate?
The canonical SMILES for [4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium perchlorate is [NH2+]=C1C=CC(=CC=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium perchlorate?
The InChIKey is DZVDELZUSRUWIM-XDYCBUJBSA-N. The full InChI is InChI=1S/C25H19NO.ClHO4/c26-23-15-13-19(14-16-23)11-12-20-17-24(21-7-3-1-4-8-21)27-25(18-20)22-9-5-2-6-10-22;2-1(3,4)5/h1-18,26H;(H,2,3,4,5)/b19-11-,26-23?;.
What are the key properties of [4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium perchlorate?
[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium perchlorate has a molecular weight of 449.89 g/mol, XLogP of -0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium perchlorate is sourced from PubChem (CID 22119760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).