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

C27H22F2NO+ — CID 145341617

IUPAC[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESC[N+](C)=C1C=CC(=C/C=C2\C=C(c3ccc(F)cc3)C=C(c3ccc(F)cc3)O2)C=C1
InChIInChI=1S/C27H22F2NO/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/h3-18H,1-2H3/q+1/b26-16+
InChIKeyBUGGKUMJCFJESG-WGOQTCKBSA-N
MW414.48 g/mol
LogP6.07
Rot. Bonds3

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

[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 145341617) has the molecular formula C27H22F2NO+ and a molecular weight of 414.48 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.

Molecular Properties

Compound Name[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID145341617
Molecular FormulaC27H22F2NO+
Molecular Weight414.48 g/mol
Exact Mass414.17
IUPAC Name[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESC[N+](C)=C1C=CC(=C/C=C2\C=C(c3ccc(F)cc3)C=C(c3ccc(F)cc3)O2)C=C1
InChIInChI=1S/C27H22F2NO/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/h3-18H,1-2H3/q+1/b26-16+
InChIKeyBUGGKUMJCFJESG-WGOQTCKBSA-N
XLogP6.07
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 56.07
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-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 145341617) is [4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
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?
The canonical SMILES for [4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is C[N+](C)=C1C=CC(=C/C=C2\C=C(c3ccc(F)cc3)C=C(c3ccc(F)cc3)O2)C=C1.
What is the InChIKey of [4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is BUGGKUMJCFJESG-WGOQTCKBSA-N. The full InChI is InChI=1S/C27H22F2NO/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/h3-18H,1-2H3/q+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?
[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 414.48 g/mol, XLogP of 6.07, 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 is sourced from PubChem (CID 145341617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).