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

C29H21F4N2O+ — CID 154594192

IUPAC[4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium
SMILESC[N+](CCC#N)=C1C=CC(=C/C=C2\C=C(c3ccc(F)c(F)c3)C=C(c3ccc(F)c(F)c3)O2)C=C1
InChIInChI=1S/C29H21F4N2O/c1-35(14-2-13-34)23-8-3-19(4-9-23)5-10-24-15-22(20-6-11-25(30)27(32)16-20)18-29(36-24)21-7-12-26(31)28(33)17-21/h3-12,15-18H,2,14H2,1H3/q+1/b19-5-,24-10+,35-23+
InChIKeyDJYZSOOWXSAELP-IPRVEMJRSA-N
MW489.49 g/mol
LogP6.63
Rot. Bonds5

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

[4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium (PubChem CID 154594192) has the molecular formula C29H21F4N2O+ and a molecular weight of 489.49 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]-(2-cyanoethyl)-methylazanium.

Molecular Properties

Compound Name[4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium
PubChem CID154594192
Molecular FormulaC29H21F4N2O+
Molecular Weight489.49 g/mol
Exact Mass489.16
IUPAC Name[4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium
SMILESC[N+](CCC#N)=C1C=CC(=C/C=C2\C=C(c3ccc(F)c(F)c3)C=C(c3ccc(F)c(F)c3)O2)C=C1
InChIInChI=1S/C29H21F4N2O/c1-35(14-2-13-34)23-8-3-19(4-9-23)5-10-24-15-22(20-6-11-25(30)27(32)16-20)18-29(36-24)21-7-12-26(31)28(33)17-21/h3-12,15-18H,2,14H2,1H3/q+1/b19-5-,24-10+,35-23+
InChIKeyDJYZSOOWXSAELP-IPRVEMJRSA-N
XLogP6.63
TPSA36.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 56.63
H-Bond Donors ≤ 50
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
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
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
[(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 154594087
[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium
CID 154594153
(6E)-6-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-1-propyl-3,4-dihydro-2H-quinolin-1-ium
CID 154594206
[4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 154594236

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]-(2-cyanoethyl)-methylazanium?
The IUPAC name of [4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium (CID 154594192) is [4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium.
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]-(2-cyanoethyl)-methylazanium?
The canonical SMILES for [4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium is C[N+](CCC#N)=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]-(2-cyanoethyl)-methylazanium?
The InChIKey is DJYZSOOWXSAELP-IPRVEMJRSA-N. The full InChI is InChI=1S/C29H21F4N2O/c1-35(14-2-13-34)23-8-3-19(4-9-23)5-10-24-15-22(20-6-11-25(30)27(32)16-20)18-29(36-24)21-7-12-26(31)28(33)17-21/h3-12,15-18H,2,14H2,1H3/q+1/b19-5-,24-10+,35-23+.
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]-(2-cyanoethyl)-methylazanium?
[4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium has a molecular weight of 489.49 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 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]-(2-cyanoethyl)-methylazanium is sourced from PubChem (CID 154594192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).