[4-[[3-tert-butyl-5-(1-cyano-2-iminoethenyl)phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C30H33N4+ — CID 12964456

About [4-[[3-tert-butyl-5-(1-cyano-2-iminoethenyl)phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[[3-tert-butyl-5-(1-cyano-2-iminoethenyl)phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 12964456) has the molecular formula C30H33N4+ and a molecular weight of 449.62 g/mol. Its IUPAC name is [4-[[3-tert-butyl-5-(1-cyano-2-iminoethenyl)phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[[3-tert-butyl-5-(1-cyano-2-iminoethenyl)phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• PubChem CID: 12964456
• Molecular Formula: C30H33N4+
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.27
• IUPAC Name: [4-[[3-tert-butyl-5-(1-cyano-2-iminoethenyl)phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• SMILES: CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2cc(C(=C=N)C#N)cc(C(C)(C)C)c2)cc1
• InChI: InChI=1S/C30H33N4/c1-30(2,3)26-17-23(25(19-31)20-32)16-24(18-26)29(21-8-12-27(13-9-21)33(4)5)22-10-14-28(15-11-22)34(6)7/h8-18,31H,1-7H3/q+1
• InChIKey: XIOIREBPFCHZLN-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 53.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-tert-butyl-5-(1-cyano-2-iminoethenyl)phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The IUPAC name of [4-[[3-tert-butyl-5-(1-cyano-2-iminoethenyl)phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 12964456) is [4-[[3-tert-butyl-5-(1-cyano-2-iminoethenyl)phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

What is the SMILES notation for [4-[[3-tert-butyl-5-(1-cyano-2-iminoethenyl)phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The canonical SMILES for [4-[[3-tert-butyl-5-(1-cyano-2-iminoethenyl)phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2cc(C(=C=N)C#N)cc(C(C)(C)C)c2)cc1.

What is the InChIKey of [4-[[3-tert-butyl-5-(1-cyano-2-iminoethenyl)phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The InChIKey is XIOIREBPFCHZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N4/c1-30(2,3)26-17-23(25(19-31)20-32)16-24(18-26)29(21-8-12-27(13-9-21)33(4)5)22-10-14-28(15-11-22)34(6)7/h8-18,31H,1-7H3/q+1.

What are the key properties of [4-[[3-tert-butyl-5-(1-cyano-2-iminoethenyl)phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

[4-[[3-tert-butyl-5-(1-cyano-2-iminoethenyl)phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 449.62 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-tert-butyl-5-(1-cyano-2-iminoethenyl)phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 12964456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).