[4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride

C17H20BF4NO — CID 159448179

IUPAC[4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride
SMILESCC1=CC(=CC=C2C=CC(=[N+](C)C)C=C2)C=C(C)O1.FB(F)F.[F-]
InChIInChI=1S/C17H20NO.BF3.FH/c1-13-11-16(12-14(2)19-13)6-5-15-7-9-17(10-8-15)18(3)4;2-1(3)4;/h5-12H,1-4H3;;1H/q+1;;/p-1
InChIKeyLTAISPGNUTWDDR-UHFFFAOYSA-M
MW341.16 g/mol
LogP1.40
Rot. Bonds1

About [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride

[4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride (PubChem CID 159448179) has the molecular formula C17H20BF4NO and a molecular weight of 341.16 g/mol. Its IUPAC name is [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride.

Molecular Properties

Compound Name[4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride
PubChem CID159448179
Molecular FormulaC17H20BF4NO
Molecular Weight341.16 g/mol
Exact Mass341.16
IUPAC Name[4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride
SMILESCC1=CC(=CC=C2C=CC(=[N+](C)C)C=C2)C=C(C)O1.FB(F)F.[F-]
InChIInChI=1S/C17H20NO.BF3.FH/c1-13-11-16(12-14(2)19-13)6-5-15-7-9-17(10-8-15)18(3)4;2-1(3)4;/h5-12H,1-4H3;;1H/q+1;;/p-1
InChIKeyLTAISPGNUTWDDR-UHFFFAOYSA-M
XLogP1.40
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-di-tert-butyl-4-{(E)-2-[4-(dimethylamino)phenyl]vinyl}pyrylium
CID 2147408
2,6-Ditert-butyl-4-[4-(dimethylamino)phenyl]pyrylium
CID 1734135
(2,6-Ditert-butylpyran-4-ylidene)-dimethylazanium tetrafluoroborate
CID 10567909
[4-[(E)-4-(2,6-dimethylpyran-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 5849951
[4-[2-(2,6-Dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
CID 14911509
[4-[2-(2,6-Dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 14911510
[4-(2,6-Dimethylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 21828656
2-Tert-butyl-7-dimethylamino-4-methylchromenylium tetrafluoroborate
CID 21831931
Diethyl-(4-methyl-2-propan-2-ylchromen-7-ylidene)azanium tetrafluoroborate
CID 21831948
(2-Tert-butylchromen-7-ylidene)-diethylazanium tetrafluoroborate
CID 140373346
sodium dimethyl-[4-[(E,4Z)-4-(6-methyl-2H-pyran-2-id-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 145759667
[4-[4-(2,6-Dimethylpyran-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride
CID 160080639

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride?
The IUPAC name of [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride (CID 159448179) is [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride.
What is the SMILES notation for [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride?
The canonical SMILES for [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride is CC1=CC(=CC=C2C=CC(=[N+](C)C)C=C2)C=C(C)O1.FB(F)F.[F-].
What is the InChIKey of [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride?
The InChIKey is LTAISPGNUTWDDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20NO.BF3.FH/c1-13-11-16(12-14(2)19-13)6-5-15-7-9-17(10-8-15)18(3)4;2-1(3)4;/h5-12H,1-4H3;;1H/q+1;;/p-1.
What are the key properties of [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride?
[4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride has a molecular weight of 341.16 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride is sourced from PubChem (CID 159448179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).