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

C52H50N5O2S+ — CID 126539240

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

[5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-ethyl-(2-nitrophenyl)azanium (PubChem CID 126539240) has the molecular formula C52H50N5O2S+ and a molecular weight of 809.07 g/mol. Its IUPAC name is [5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-ethyl-(2-nitrophenyl)azanium.

Molecular Properties

• Compound Name: [5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-ethyl-(2-nitrophenyl)azanium
• PubChem CID: 126539240
• Molecular Formula: C52H50N5O2S+
• Molecular Weight: 809.07 g/mol
• Exact Mass: 808.37
• IUPAC Name: [5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-ethyl-(2-nitrophenyl)azanium
• SMILES: CCN(c1ccc(C(=C2S/C(=[N+](/CC)c3ccccc3[N+](=O)[O-])C(C#N)=C2c2ccccc2)c2ccc(N(CC)c3c(C)cccc3C)cc2)cc1)c1c(C)cccc1C
• InChI: InChI=1S/C52H50N5O2S/c1-8-54(49-35(4)18-16-19-36(49)5)42-30-26-40(27-31-42)47(41-28-32-43(33-29-41)55(9-2)50-37(6)20-17-21-38(50)7)51-48(39-22-12-11-13-23-39)44(34-53)52(60-51)56(10-3)45-24-14-15-25-46(45)57(58)59/h11-33H,8-10H2,1-7H3/q+1
• InChIKey: VIAXJRHBTUQQOD-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 76.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.07
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

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]-ethyl-(2-nitrophenyl)azanium?

The IUPAC name of [5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-ethyl-(2-nitrophenyl)azanium (CID 126539240) is [5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-ethyl-(2-nitrophenyl)azanium.

What is the SMILES notation for [5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-ethyl-(2-nitrophenyl)azanium?

The canonical SMILES for [5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-ethyl-(2-nitrophenyl)azanium is CCN(c1ccc(C(=C2S/C(=[N+](/CC)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]-ethyl-(2-nitrophenyl)azanium?

The InChIKey is VIAXJRHBTUQQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N5O2S/c1-8-54(49-35(4)18-16-19-36(49)5)42-30-26-40(27-31-42)47(41-28-32-43(33-29-41)55(9-2)50-37(6)20-17-21-38(50)7)51-48(39-22-12-11-13-23-39)44(34-53)52(60-51)56(10-3)45-24-14-15-25-46(45)57(58)59/h11-33H,8-10H2,1-7H3/q+1.

What are the key properties of [5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-ethyl-(2-nitrophenyl)azanium?

[5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-ethyl-(2-nitrophenyl)azanium has a molecular weight of 809.07 g/mol, XLogP of 13.39, 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]-ethyl-(2-nitrophenyl)azanium is sourced from PubChem (CID 126539240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).