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

C27H24ClNO — CID 15686504

IUPAC[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
SMILESC[N+](C)=C1C=CC(=CC=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C=C1.[Cl-]
InChIInChI=1S/C27H24NO.ClH/c1-28(2)25-17-15-21(16-18-25)13-14-22-19-26(23-9-5-3-6-10-23)29-27(20-22)24-11-7-4-8-12-24;/h3-20H,1-2H3;1H/q+1;/p-1
InChIKeyUVWQDRSVFCXQJO-UHFFFAOYSA-M
MW413.95 g/mol
LogP2.79
Rot. Bonds3

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

[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride (PubChem CID 15686504) has the molecular formula C27H24ClNO and a molecular weight of 413.95 g/mol. Its IUPAC name is [4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
PubChem CID15686504
Molecular FormulaC27H24ClNO
Molecular Weight413.95 g/mol
Exact Mass413.15
IUPAC Name[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
SMILESC[N+](C)=C1C=CC(=CC=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C=C1.[Cl-]
InChIInChI=1S/C27H24NO.ClH/c1-28(2)25-17-15-21(16-18-25)13-14-22-19-26(23-9-5-3-6-10-23)29-27(20-22)24-11-7-4-8-12-24;/h3-20H,1-2H3;1H/q+1;/p-1
InChIKeyUVWQDRSVFCXQJO-UHFFFAOYSA-M
XLogP2.79
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate
CID 155512760
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
Diethyl-(4-hydroxy-2-phenylchromen-7-ylidene)azanium
CID 91276437
Dimethyl(4-(2-phenyl-4H-chromen-4-ylidene)-2,5-cyclohexadien-1-ylidene)-lambda(5)-azane
CID 414169
4-(4-(Dimethylamino)phenyl)-2,6-diphenylpyrylium
CID 113003
[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 145341617
[2-(4-Fluorophenyl)-4-methylchromen-7-ylidene]-dimethylazanium
CID 150327512
7-(Dimethylamino)-4-methyl-2-[4-(trifluoromethyl)phenyl]chromenylium Tetrafluoroborate
CID 153605525
Dimethyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]chromen-7-ylidene]azanium
CID 153605526

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The IUPAC name of [4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride (CID 15686504) is [4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride.
What is the SMILES notation for [4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The canonical SMILES for [4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride is C[N+](C)=C1C=CC(=CC=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C=C1.[Cl-].
What is the InChIKey of [4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The InChIKey is UVWQDRSVFCXQJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24NO.ClH/c1-28(2)25-17-15-21(16-18-25)13-14-22-19-26(23-9-5-3-6-10-23)29-27(20-22)24-11-7-4-8-12-24;/h3-20H,1-2H3;1H/q+1;/p-1.
What are the key properties of [4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride has a molecular weight of 413.95 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 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]-dimethylazanium chloride is sourced from PubChem (CID 15686504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).