[5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-(2-nitrophenyl)-phenylazanium

C56H50N5O2S+ — CID 126539583

IUPAC[5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-(2-nitrophenyl)-phenylazanium
SMILESCCN(c1ccc(C(=C2S/C(=[N+](/c3ccccc3)c3ccccc3[N+](=O)[O-])C(C#N)=C2c2ccccc2)c2ccc(N(CC)c3c(C)cccc3C)cc2)cc1)c1c(C)cccc1C
InChIInChI=1S/C56H50N5O2S/c1-7-58(53-38(3)19-17-20-39(53)4)45-33-29-43(30-34-45)51(44-31-35-46(36-32-44)59(8-2)54-40(5)21-18-22-41(54)6)55-52(42-23-11-9-12-24-42)48(37-57)56(64-55)60(47-25-13-10-14-26-47)49-27-15-16-28-50(49)61(62)63/h9-36H,7-8H2,1-6H3/q+1
InChIKeyXKKGXSKJXYQZHB-UHFFFAOYSA-N
MW857.12 g/mol
LogP14.56
Rot. Bonds12

About [5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-(2-nitrophenyl)-phenylazanium

[5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-(2-nitrophenyl)-phenylazanium (PubChem CID 126539583) has the molecular formula C56H50N5O2S+ and a molecular weight of 857.12 g/mol. Its IUPAC name is [5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-(2-nitrophenyl)-phenylazanium.

Molecular Properties

Compound Name[5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-(2-nitrophenyl)-phenylazanium
PubChem CID126539583
Molecular FormulaC56H50N5O2S+
Molecular Weight857.12 g/mol
Exact Mass856.37
IUPAC Name[5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-(2-nitrophenyl)-phenylazanium
SMILESCCN(c1ccc(C(=C2S/C(=[N+](/c3ccccc3)c3ccccc3[N+](=O)[O-])C(C#N)=C2c2ccccc2)c2ccc(N(CC)c3c(C)cccc3C)cc2)cc1)c1c(C)cccc1C
InChIInChI=1S/C56H50N5O2S/c1-7-58(53-38(3)19-17-20-39(53)4)45-33-29-43(30-34-45)51(44-31-35-46(36-32-44)59(8-2)54-40(5)21-18-22-41(54)6)55-52(42-23-11-9-12-24-42)48(37-57)56(64-55)60(47-25-13-10-14-26-47)49-27-15-16-28-50(49)61(62)63/h9-36H,7-8H2,1-6H3/q+1
InChIKeyXKKGXSKJXYQZHB-UHFFFAOYSA-N
XLogP14.56
TPSA76.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.12
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-(2-nitrophenyl)-phenylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-ethyl-(2-nitrophenyl)azanium
CID 126539240
[5-[bis[4-(N-ethyl-2,6-difluoroanilino)phenyl]methylidene]-4-(2-chlorophenyl)-3-cyanothiophen-2-ylidene]-ethyl-phenylazanium
CID 126539260
5-(N-ethyl-3-hydroxyanilino)-2-nitrobenzonitrile
CID 107735262
[4-[[5-(N,2-dimethylanilino)-4-isocyano-3-phenylthiophen-2-yl]-[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)-ethylazanium;[4-[[5-(N-ethylanilino)-4-isocyano-3-phenylthiophen-2-yl]-[4-(N-methylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-phenylazanium;ethyl-[4-[[5-(N-ethylanilino)-4-isocyano-3-phenylthiophen-2-yl]-[4-(N-ethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;ethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-methylanilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;[4-[[5-(N-ethyl-2-methylanilino)-4-isocyano-3-phenylthiophen-2-yl]-[4-(N-methylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-phenylazanium;[4-[[5-(N-ethyl-2-nitroanilino)-4-isocyano-3-phenylthiophen-2-yl]-[4-(N-methylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-phenylazanium
CID 159702335
2-(N-ethyl-2-methyl-6-nitroanilino)ethanol
CID 115553982
5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile
CID 115501156
(2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile
CID 113365294
[(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate
CID 162451784
1-methyl-3-nitro-2-phenylbenzene
CID 12733092
3-(N-ethylanilino)-4-nitrobenzoic acid
CID 82769870
ethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-(2-nitrophenyl)anilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium
CID 140781825
N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol
CID 154879172

Frequently Asked Questions

What is the IUPAC name of [5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-(2-nitrophenyl)-phenylazanium?
The IUPAC name of [5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-(2-nitrophenyl)-phenylazanium (CID 126539583) is [5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-(2-nitrophenyl)-phenylazanium.
What is the SMILES notation for [5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-(2-nitrophenyl)-phenylazanium?
The canonical SMILES for [5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-(2-nitrophenyl)-phenylazanium is CCN(c1ccc(C(=C2S/C(=[N+](/c3ccccc3)c3ccccc3[N+](=O)[O-])C(C#N)=C2c2ccccc2)c2ccc(N(CC)c3c(C)cccc3C)cc2)cc1)c1c(C)cccc1C.
What is the InChIKey of [5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-(2-nitrophenyl)-phenylazanium?
The InChIKey is XKKGXSKJXYQZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50N5O2S/c1-7-58(53-38(3)19-17-20-39(53)4)45-33-29-43(30-34-45)51(44-31-35-46(36-32-44)59(8-2)54-40(5)21-18-22-41(54)6)55-52(42-23-11-9-12-24-42)48(37-57)56(64-55)60(47-25-13-10-14-26-47)49-27-15-16-28-50(49)61(62)63/h9-36H,7-8H2,1-6H3/q+1.
What are the key properties of [5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-(2-nitrophenyl)-phenylazanium?
[5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-(2-nitrophenyl)-phenylazanium has a molecular weight of 857.12 g/mol, XLogP of 14.56, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-(2-nitrophenyl)-phenylazanium is sourced from PubChem (CID 126539583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).