[4-[2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium tetrafluoroborate

C29H26BF6NO2 — CID 158210722

IUPAC[4-[2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium tetrafluoroborate
SMILESCC[N+](CC)=C1C=CC(=CC=C2C=C(c3ccc(F)cc3)C=C(c3ccc(F)cc3)O2)C(O)=C1.F[B-](F)(F)F
InChIInChI=1S/C29H25F2NO2.BF4/c1-3-32(4-2)26-15-9-21(28(33)19-26)10-16-27-17-23(20-5-11-24(30)12-6-20)18-29(34-27)22-7-13-25(31)14-8-22;2-1(3,4)5/h5-19H,3-4H2,1-2H3;/q;-1/p+1
InChIKeyGCAUHYNHKQVJEB-UHFFFAOYSA-O
MW545.33 g/mol
LogP8.03
Rot. Bonds5

About [4-[2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium tetrafluoroborate

[4-[2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium tetrafluoroborate (PubChem CID 158210722) has the molecular formula C29H26BF6NO2 and a molecular weight of 545.33 g/mol. Its IUPAC name is [4-[2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium tetrafluoroborate.

Molecular Properties

Compound Name[4-[2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium tetrafluoroborate
PubChem CID158210722
Molecular FormulaC29H26BF6NO2
Molecular Weight545.33 g/mol
Exact Mass545.20
IUPAC Name[4-[2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium tetrafluoroborate
SMILESCC[N+](CC)=C1C=CC(=CC=C2C=C(c3ccc(F)cc3)C=C(c3ccc(F)cc3)O2)C(O)=C1.F[B-](F)(F)F
InChIInChI=1S/C29H25F2NO2.BF4/c1-3-32(4-2)26-15-9-21(28(33)19-26)10-16-27-17-23(20-5-11-24(30)12-6-20)18-29(34-27)22-7-13-25(31)14-8-22;2-1(3,4)5/h5-19H,3-4H2,1-2H3;/q;-1/p+1
InChIKeyGCAUHYNHKQVJEB-UHFFFAOYSA-O
XLogP8.03
TPSA32.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.33
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium tetrafluoroborate?
The IUPAC name of [4-[2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium tetrafluoroborate (CID 158210722) is [4-[2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium tetrafluoroborate.
What is the SMILES notation for [4-[2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium tetrafluoroborate?
The canonical SMILES for [4-[2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium tetrafluoroborate is CC[N+](CC)=C1C=CC(=CC=C2C=C(c3ccc(F)cc3)C=C(c3ccc(F)cc3)O2)C(O)=C1.F[B-](F)(F)F.
What is the InChIKey of [4-[2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium tetrafluoroborate?
The InChIKey is GCAUHYNHKQVJEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H25F2NO2.BF4/c1-3-32(4-2)26-15-9-21(28(33)19-26)10-16-27-17-23(20-5-11-24(30)12-6-20)18-29(34-27)22-7-13-25(31)14-8-22;2-1(3,4)5/h5-19H,3-4H2,1-2H3;/q;-1/p+1.
What are the key properties of [4-[2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium tetrafluoroborate?
[4-[2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium tetrafluoroborate has a molecular weight of 545.33 g/mol, XLogP of 8.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium tetrafluoroborate is sourced from PubChem (CID 158210722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).