[4-[4-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C29H24F2NO+ — CID 159442342

IUPAC[4-[4-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESC[N+](C)=C1C=CC(=CC=CC=C2C=C(c3ccc(F)cc3)C=C(c3ccc(F)cc3)O2)C=C1
InChIInChI=1S/C29H24F2NO/c1-32(2)27-17-7-21(8-18-27)5-3-4-6-28-19-24(22-9-13-25(30)14-10-22)20-29(33-28)23-11-15-26(31)16-12-23/h3-20H,1-2H3/q+1
InChIKeyUTKUTRYYAAQWLW-UHFFFAOYSA-N
MW440.51 g/mol
LogP6.63
Rot. Bonds4

About [4-[4-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[4-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 159442342) has the molecular formula C29H24F2NO+ and a molecular weight of 440.51 g/mol. Its IUPAC name is [4-[4-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[4-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID159442342
Molecular FormulaC29H24F2NO+
Molecular Weight440.51 g/mol
Exact Mass440.18
IUPAC Name[4-[4-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESC[N+](C)=C1C=CC(=CC=CC=C2C=C(c3ccc(F)cc3)C=C(c3ccc(F)cc3)O2)C=C1
InChIInChI=1S/C29H24F2NO/c1-32(2)27-17-7-21(8-18-27)5-3-4-6-28-19-24(22-9-13-25(30)14-10-22)20-29(33-28)23-11-15-26(31)16-12-23/h3-20H,1-2H3/q+1
InChIKeyUTKUTRYYAAQWLW-UHFFFAOYSA-N
XLogP6.63
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 56.63
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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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[4-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 159442342) is [4-[4-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[4-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[4-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is C[N+](C)=C1C=CC(=CC=CC=C2C=C(c3ccc(F)cc3)C=C(c3ccc(F)cc3)O2)C=C1.
What is the InChIKey of [4-[4-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is UTKUTRYYAAQWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2NO/c1-32(2)27-17-7-21(8-18-27)5-3-4-6-28-19-24(22-9-13-25(30)14-10-22)20-29(33-28)23-11-15-26(31)16-12-23/h3-20H,1-2H3/q+1.
What are the key properties of [4-[4-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[4-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 440.51 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 159442342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).