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

C29H23F2N2O+ — CID 154594153

IUPAC[4-[(2E)-2-[4,6-bis(4-fluorophenyl)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)cc3)C=C(c3ccc(F)cc3)O2)C=C1
InChIInChI=1S/C29H23F2N2O/c1-33(18-2-17-32)27-14-3-21(4-15-27)5-16-28-19-24(22-6-10-25(30)11-7-22)20-29(34-28)23-8-12-26(31)13-9-23/h3-16,19-20H,2,18H2,1H3/q+1/b21-5-,28-16+,33-27+
InChIKeyQZQYHRMMMSXAFG-DDMLHBEVSA-N
MW453.51 g/mol
LogP6.35
Rot. Bonds5

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

[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium (PubChem CID 154594153) has the molecular formula C29H23F2N2O+ and a molecular weight of 453.51 g/mol. Its IUPAC name is [4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium.

Molecular Properties

Compound Name[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium
PubChem CID154594153
Molecular FormulaC29H23F2N2O+
Molecular Weight453.51 g/mol
Exact Mass453.18
IUPAC Name[4-[(2E)-2-[4,6-bis(4-fluorophenyl)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)cc3)C=C(c3ccc(F)cc3)O2)C=C1
InChIInChI=1S/C29H23F2N2O/c1-33(18-2-17-32)27-14-3-21(4-15-27)5-16-28-19-24(22-6-10-25(30)11-7-22)20-29(34-28)23-8-12-26(31)13-9-23/h3-16,19-20H,2,18H2,1H3/q+1/b21-5-,28-16+,33-27+
InChIKeyQZQYHRMMMSXAFG-DDMLHBEVSA-N
XLogP6.35
TPSA36.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 56.35
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-(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
Dimethyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]chromen-7-ylidene]azanium
CID 153605526
[(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(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium
CID 154594192
(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(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium?
The IUPAC name of [4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium (CID 154594153) is [4-[(2E)-2-[4,6-bis(4-fluorophenyl)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(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium?
The canonical SMILES for [4-[(2E)-2-[4,6-bis(4-fluorophenyl)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)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]-(2-cyanoethyl)-methylazanium?
The InChIKey is QZQYHRMMMSXAFG-DDMLHBEVSA-N. The full InChI is InChI=1S/C29H23F2N2O/c1-33(18-2-17-32)27-14-3-21(4-15-27)5-16-28-19-24(22-6-10-25(30)11-7-22)20-29(34-28)23-8-12-26(31)13-9-23/h3-16,19-20H,2,18H2,1H3/q+1/b21-5-,28-16+,33-27+.
What are the key properties of [4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium?
[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium has a molecular weight of 453.51 g/mol, XLogP of 6.35, 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(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-methylazanium is sourced from PubChem (CID 154594153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).