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

C27H26ClNO5 — CID 45046434

IUPAC[4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate
SMILESCC[N+](CC)=C1C=CC(=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C27H26NO.ClHO4/c1-3-28(4-2)25-17-15-21(16-18-25)24-19-26(22-11-7-5-8-12-22)29-27(20-24)23-13-9-6-10-14-23;2-1(3,4)5/h5-20H,3-4H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyIJGGLURSKBWITB-UHFFFAOYSA-M
MW479.96 g/mol
LogP1.26
Rot. Bonds4

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

[4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate (PubChem CID 45046434) has the molecular formula C27H26ClNO5 and a molecular weight of 479.96 g/mol. Its IUPAC name is [4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate.

Molecular Properties

Compound Name[4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate
PubChem CID45046434
Molecular FormulaC27H26ClNO5
Molecular Weight479.96 g/mol
Exact Mass479.15
IUPAC Name[4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate
SMILESCC[N+](CC)=C1C=CC(=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C27H26NO.ClHO4/c1-3-28(4-2)25-17-15-21(16-18-25)24-19-26(22-11-7-5-8-12-22)29-27(20-24)23-13-9-6-10-14-23;2-1(3,4)5/h5-20H,3-4H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyIJGGLURSKBWITB-UHFFFAOYSA-M
XLogP1.26
TPSA104.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate?
The IUPAC name of [4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate (CID 45046434) is [4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate.
What is the SMILES notation for [4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate?
The canonical SMILES for [4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate is CC[N+](CC)=C1C=CC(=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate?
The InChIKey is IJGGLURSKBWITB-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26NO.ClHO4/c1-3-28(4-2)25-17-15-21(16-18-25)24-19-26(22-11-7-5-8-12-22)29-27(20-24)23-13-9-6-10-14-23;2-1(3,4)5/h5-20H,3-4H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate?
[4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate has a molecular weight of 479.96 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate is sourced from PubChem (CID 45046434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).