[5-[bis[4-(N-ethyl-2,6-difluoroanilino)phenyl]methylidene]-4-(2-chlorophenyl)-3-cyanothiophen-2-ylidene]-ethyl-phenylazanium

C48H38ClF4N4S+ — CID 126539260

IUPAC[5-[bis[4-(N-ethyl-2,6-difluoroanilino)phenyl]methylidene]-4-(2-chlorophenyl)-3-cyanothiophen-2-ylidene]-ethyl-phenylazanium
SMILESCCN(c1ccc(C(=C2S/C(=[N+](\CC)c3ccccc3)C(C#N)=C2c2ccccc2Cl)c2ccc(N(CC)c3c(F)cccc3F)cc2)cc1)c1c(F)cccc1F
InChIInChI=1S/C48H38ClF4N4S/c1-4-55(45-39(50)18-12-19-40(45)51)34-26-22-31(23-27-34)43(32-24-28-35(29-25-32)56(5-2)46-41(52)20-13-21-42(46)53)47-44(36-16-10-11-17-38(36)49)37(30-54)48(58-47)57(6-3)33-14-8-7-9-15-33/h7-29H,4-6H2,1-3H3/q+1
InChIKeyIYCBKODFRJAOLZ-UHFFFAOYSA-N
MW814.37 g/mol
LogP13.46
Rot. Bonds11

About [5-[bis[4-(N-ethyl-2,6-difluoroanilino)phenyl]methylidene]-4-(2-chlorophenyl)-3-cyanothiophen-2-ylidene]-ethyl-phenylazanium

[5-[bis[4-(N-ethyl-2,6-difluoroanilino)phenyl]methylidene]-4-(2-chlorophenyl)-3-cyanothiophen-2-ylidene]-ethyl-phenylazanium (PubChem CID 126539260) has the molecular formula C48H38ClF4N4S+ and a molecular weight of 814.37 g/mol. Its IUPAC name is [5-[bis[4-(N-ethyl-2,6-difluoroanilino)phenyl]methylidene]-4-(2-chlorophenyl)-3-cyanothiophen-2-ylidene]-ethyl-phenylazanium.

Molecular Properties

Compound Name[5-[bis[4-(N-ethyl-2,6-difluoroanilino)phenyl]methylidene]-4-(2-chlorophenyl)-3-cyanothiophen-2-ylidene]-ethyl-phenylazanium
PubChem CID126539260
Molecular FormulaC48H38ClF4N4S+
Molecular Weight814.37 g/mol
Exact Mass813.24
IUPAC Name[5-[bis[4-(N-ethyl-2,6-difluoroanilino)phenyl]methylidene]-4-(2-chlorophenyl)-3-cyanothiophen-2-ylidene]-ethyl-phenylazanium
SMILESCCN(c1ccc(C(=C2S/C(=[N+](\CC)c3ccccc3)C(C#N)=C2c2ccccc2Cl)c2ccc(N(CC)c3c(F)cccc3F)cc2)cc1)c1c(F)cccc1F
InChIInChI=1S/C48H38ClF4N4S/c1-4-55(45-39(50)18-12-19-40(45)51)34-26-22-31(23-27-34)43(32-24-28-35(29-25-32)56(5-2)46-41(52)20-13-21-42(46)53)47-44(36-16-10-11-17-38(36)49)37(30-54)48(58-47)57(6-3)33-14-8-7-9-15-33/h7-29H,4-6H2,1-3H3/q+1
InChIKeyIYCBKODFRJAOLZ-UHFFFAOYSA-N
XLogP13.46
TPSA33.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.37
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[bis[4-(N-ethyl-2,6-difluoroanilino)phenyl]methylidene]-4-(2-chlorophenyl)-3-cyanothiophen-2-ylidene]-ethyl-phenylazanium?
The IUPAC name of [5-[bis[4-(N-ethyl-2,6-difluoroanilino)phenyl]methylidene]-4-(2-chlorophenyl)-3-cyanothiophen-2-ylidene]-ethyl-phenylazanium (CID 126539260) is [5-[bis[4-(N-ethyl-2,6-difluoroanilino)phenyl]methylidene]-4-(2-chlorophenyl)-3-cyanothiophen-2-ylidene]-ethyl-phenylazanium.
What is the SMILES notation for [5-[bis[4-(N-ethyl-2,6-difluoroanilino)phenyl]methylidene]-4-(2-chlorophenyl)-3-cyanothiophen-2-ylidene]-ethyl-phenylazanium?
The canonical SMILES for [5-[bis[4-(N-ethyl-2,6-difluoroanilino)phenyl]methylidene]-4-(2-chlorophenyl)-3-cyanothiophen-2-ylidene]-ethyl-phenylazanium is CCN(c1ccc(C(=C2S/C(=[N+](\CC)c3ccccc3)C(C#N)=C2c2ccccc2Cl)c2ccc(N(CC)c3c(F)cccc3F)cc2)cc1)c1c(F)cccc1F.
What is the InChIKey of [5-[bis[4-(N-ethyl-2,6-difluoroanilino)phenyl]methylidene]-4-(2-chlorophenyl)-3-cyanothiophen-2-ylidene]-ethyl-phenylazanium?
The InChIKey is IYCBKODFRJAOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38ClF4N4S/c1-4-55(45-39(50)18-12-19-40(45)51)34-26-22-31(23-27-34)43(32-24-28-35(29-25-32)56(5-2)46-41(52)20-13-21-42(46)53)47-44(36-16-10-11-17-38(36)49)37(30-54)48(58-47)57(6-3)33-14-8-7-9-15-33/h7-29H,4-6H2,1-3H3/q+1.
What are the key properties of [5-[bis[4-(N-ethyl-2,6-difluoroanilino)phenyl]methylidene]-4-(2-chlorophenyl)-3-cyanothiophen-2-ylidene]-ethyl-phenylazanium?
[5-[bis[4-(N-ethyl-2,6-difluoroanilino)phenyl]methylidene]-4-(2-chlorophenyl)-3-cyanothiophen-2-ylidene]-ethyl-phenylazanium has a molecular weight of 814.37 g/mol, XLogP of 13.46, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis[4-(N-ethyl-2,6-difluoroanilino)phenyl]methylidene]-4-(2-chlorophenyl)-3-cyanothiophen-2-ylidene]-ethyl-phenylazanium is sourced from PubChem (CID 126539260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).