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

C29H26F2NO2+ — CID 154594087

IUPAC[(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCC[N+](CC)=C1C=C/C(=C\C=C2/C=C(c3ccc(F)cc3)C=C(c3ccc(F)cc3)O2)C(O)=C1
InChIInChI=1S/C29H25F2NO2/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/h5-19H,3-4H2,1-2H3/p+1/b21-10+,27-16+
InChIKeyYILCZZMGBFFNPX-SFOIPHEPSA-O
MW458.53 g/mol
LogP6.73
Rot. Bonds5

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

[(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium (PubChem CID 154594087) has the molecular formula C29H26F2NO2+ and a molecular weight of 458.53 g/mol. Its IUPAC name is [(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium.

Molecular Properties

Compound Name[(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
PubChem CID154594087
Molecular FormulaC29H26F2NO2+
Molecular Weight458.53 g/mol
Exact Mass458.19
IUPAC Name[(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCC[N+](CC)=C1C=C/C(=C\C=C2/C=C(c3ccc(F)cc3)C=C(c3ccc(F)cc3)O2)C(O)=C1
InChIInChI=1S/C29H25F2NO2/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/h5-19H,3-4H2,1-2H3/p+1/b21-10+,27-16+
InChIKeyYILCZZMGBFFNPX-SFOIPHEPSA-O
XLogP6.73
TPSA32.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate
CID 155512760
[4-[(2E)-2-[4,6-bis(3-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate
CID 155524519
Pyrylium, 4-(4-(dimethylamino)phenyl)-2,6-diphenyl-, sulfate (1:1)
CID 113002
4-(4-(Dimethylamino)phenyl)-2,6-diphenylpyrylium perchlorate
CID 12278065
6-(4-Dimethylami-nostyryl)-2,4-diphenylpyrylium perchlorate
CID 13710030
Dimethyl-(4-methyl-2-phenylchromen-7-ylidene)azanium
CID 88010727
Diethyl-(4-hydroxy-2-phenylchromen-7-ylidene)azanium
CID 91276437
4-(4-(Dimethylamino)phenyl)-2,6-diphenylpyrylium
CID 113003
[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 145341617
[2-(4-Fluorophenyl)-4-methylchromen-7-ylidene]-dimethylazanium
CID 150327512
[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium
CID 154594153
[4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium
CID 154594192

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The IUPAC name of [(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium (CID 154594087) is [(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium.
What is the SMILES notation for [(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The canonical SMILES for [(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium is CC[N+](CC)=C1C=C/C(=C\C=C2/C=C(c3ccc(F)cc3)C=C(c3ccc(F)cc3)O2)C(O)=C1.
What is the InChIKey of [(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The InChIKey is YILCZZMGBFFNPX-SFOIPHEPSA-O. The full InChI is InChI=1S/C29H25F2NO2/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/h5-19H,3-4H2,1-2H3/p+1/b21-10+,27-16+.
What are the key properties of [(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium?
[(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium has a molecular weight of 458.53 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium is sourced from PubChem (CID 154594087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).