[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate

C27H22BF6NO — CID 155512760

IUPAC[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate
SMILESC[N+](C)=C1C=CC(=C/C=C2\C=C(c3ccc(F)cc3)C=C(c3ccc(F)cc3)O2)C=C1.F[B-](F)(F)F
InChIInChI=1S/C27H22F2NO.BF4/c1-30(2)25-14-3-19(4-15-25)5-16-26-17-22(20-6-10-23(28)11-7-20)18-27(31-26)21-8-12-24(29)13-9-21;2-1(3,4)5/h3-18H,1-2H3;/q+1;-1/b26-16+;
InChIKeyRNYZFWBBXUUORG-SAVLHYOGSA-N
MW501.28 g/mol
LogP7.37
Rot. Bonds3

About [4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate

[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate (PubChem CID 155512760) has the molecular formula C27H22BF6NO and a molecular weight of 501.28 g/mol. Its IUPAC name is [4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate.

Molecular Properties

Compound Name[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate
PubChem CID155512760
Molecular FormulaC27H22BF6NO
Molecular Weight501.28 g/mol
Exact Mass501.17
IUPAC Name[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate
SMILESC[N+](C)=C1C=CC(=C/C=C2\C=C(c3ccc(F)cc3)C=C(c3ccc(F)cc3)O2)C=C1.F[B-](F)(F)F
InChIInChI=1S/C27H22F2NO.BF4/c1-30(2)25-14-3-19(4-15-25)5-16-26-17-22(20-6-10-23(28)11-7-20)18-27(31-26)21-8-12-24(29)13-9-21;2-1(3,4)5/h3-18H,1-2H3;/q+1;-1/b26-16+;
InChIKeyRNYZFWBBXUUORG-SAVLHYOGSA-N
XLogP7.37
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.28
LogP ≤ 57.37
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'}

Analyze [4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate 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-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate?
The IUPAC name of [4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate (CID 155512760) is [4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate.
What is the SMILES notation for [4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate?
The canonical SMILES for [4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate is C[N+](C)=C1C=CC(=C/C=C2\C=C(c3ccc(F)cc3)C=C(c3ccc(F)cc3)O2)C=C1.F[B-](F)(F)F.
What is the InChIKey of [4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate?
The InChIKey is RNYZFWBBXUUORG-SAVLHYOGSA-N. The full InChI is InChI=1S/C27H22F2NO.BF4/c1-30(2)25-14-3-19(4-15-25)5-16-26-17-22(20-6-10-23(28)11-7-20)18-27(31-26)21-8-12-24(29)13-9-21;2-1(3,4)5/h3-18H,1-2H3;/q+1;-1/b26-16+;.
What are the key properties of [4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate?
[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate has a molecular weight of 501.28 g/mol, XLogP of 7.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate is sourced from PubChem (CID 155512760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).