[(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-ethylazanium

C31H27F2N2O+ — CID 154594305

IUPAC[(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-ethylazanium
SMILESCC/[N+](CCC#N)=C1\C=C/C(=C\C=C2/C=C(c3ccc(F)cc3)C=C(c3ccc(F)cc3)O2)C(C)=C1
InChIInChI=1S/C31H27F2N2O/c1-3-35(18-4-17-34)29-15-9-23(22(2)19-29)10-16-30-20-26(24-5-11-27(32)12-6-24)21-31(36-30)25-7-13-28(33)14-8-25/h5-16,19-21H,3-4,18H2,1-2H3/q+1/b23-10+,30-16+,35-29-
InChIKeyXYZPXVRZBQDLJA-RPVNCSIMSA-N
MW481.57 g/mol
LogP7.13
Rot. Bonds6

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

[(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-ethylazanium (PubChem CID 154594305) has the molecular formula C31H27F2N2O+ and a molecular weight of 481.57 g/mol. Its IUPAC name is [(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-ethylazanium.

Molecular Properties

Compound Name[(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-ethylazanium
PubChem CID154594305
Molecular FormulaC31H27F2N2O+
Molecular Weight481.57 g/mol
Exact Mass481.21
IUPAC Name[(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-ethylazanium
SMILESCC/[N+](CCC#N)=C1\C=C/C(=C\C=C2/C=C(c3ccc(F)cc3)C=C(c3ccc(F)cc3)O2)C(C)=C1
InChIInChI=1S/C31H27F2N2O/c1-3-35(18-4-17-34)29-15-9-23(22(2)19-29)10-16-30-20-26(24-5-11-27(32)12-6-24)21-31(36-30)25-7-13-28(33)14-8-25/h5-16,19-21H,3-4,18H2,1-2H3/q+1/b23-10+,30-16+,35-29-
InChIKeyXYZPXVRZBQDLJA-RPVNCSIMSA-N
XLogP7.13
TPSA36.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 57.13
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
[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

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-ethylazanium?
The IUPAC name of [(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-ethylazanium (CID 154594305) is [(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-ethylazanium.
What is the SMILES notation for [(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-ethylazanium?
The canonical SMILES for [(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-ethylazanium is CC/[N+](CCC#N)=C1\C=C/C(=C\C=C2/C=C(c3ccc(F)cc3)C=C(c3ccc(F)cc3)O2)C(C)=C1.
What is the InChIKey of [(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-ethylazanium?
The InChIKey is XYZPXVRZBQDLJA-RPVNCSIMSA-N. The full InChI is InChI=1S/C31H27F2N2O/c1-3-35(18-4-17-34)29-15-9-23(22(2)19-29)10-16-30-20-26(24-5-11-27(32)12-6-24)21-31(36-30)25-7-13-28(33)14-8-25/h5-16,19-21H,3-4,18H2,1-2H3/q+1/b23-10+,30-16+,35-29-.
What are the key properties of [(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-ethylazanium?
[(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-ethylazanium has a molecular weight of 481.57 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 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-methylcyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-ethylazanium is sourced from PubChem (CID 154594305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).