[4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C27H20F4NO+ — CID 154594236

IUPAC[4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESC[N+](C)=C1C=CC(=C/C=C2\C=C(c3ccc(F)c(F)c3)C=C(c3ccc(F)c(F)c3)O2)C=C1
InChIInChI=1S/C27H20F4NO/c1-32(2)21-8-3-17(4-9-21)5-10-22-13-20(18-6-11-23(28)25(30)14-18)16-27(33-22)19-7-12-24(29)26(31)15-19/h3-16H,1-2H3/q+1/b22-10+
InChIKeyLZVLTVFCRNPRKF-LSHDLFTRSA-N
MW450.46 g/mol
LogP6.35
Rot. Bonds3

About [4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 154594236) has the molecular formula C27H20F4NO+ and a molecular weight of 450.46 g/mol. Its IUPAC name is [4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID154594236
Molecular FormulaC27H20F4NO+
Molecular Weight450.46 g/mol
Exact Mass450.15
IUPAC Name[4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESC[N+](C)=C1C=CC(=C/C=C2\C=C(c3ccc(F)c(F)c3)C=C(c3ccc(F)c(F)c3)O2)C=C1
InChIInChI=1S/C27H20F4NO/c1-32(2)21-8-3-17(4-9-21)5-10-22-13-20(18-6-11-23(28)25(30)14-18)16-27(33-22)19-7-12-24(29)26(31)15-19/h3-16H,1-2H3/q+1/b22-10+
InChIKeyLZVLTVFCRNPRKF-LSHDLFTRSA-N
XLogP6.35
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 56.35
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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Related Compounds

[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate
CID 137946192
[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-[2,2-Bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 139186160
(2S)-2-(fluoromethyl)-6-methyl-2,4-diphenyl-1,3-oxazine
CID 139187280
4-Ethyl-4-fluoro-2-(4-fluorophenyl)-3-oxa-1-azaspiro[5.5]undec-1-ene
CID 177851480
1-[4-[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]piperazin-4-ium-1-yl]ethanone tetrafluoroborate
CID 155513483
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

Frequently Asked Questions

What is the IUPAC name of [4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 154594236) is [4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is C[N+](C)=C1C=CC(=C/C=C2\C=C(c3ccc(F)c(F)c3)C=C(c3ccc(F)c(F)c3)O2)C=C1.
What is the InChIKey of [4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is LZVLTVFCRNPRKF-LSHDLFTRSA-N. The full InChI is InChI=1S/C27H20F4NO/c1-32(2)21-8-3-17(4-9-21)5-10-22-13-20(18-6-11-23(28)25(30)14-18)16-27(33-22)19-7-12-24(29)26(31)15-19/h3-16H,1-2H3/q+1/b22-10+.
What are the key properties of [4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 450.46 g/mol, XLogP of 6.35, 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(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 154594236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).