[4-[6-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)selenopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C29H31N2Se+ — CID 10508252

About [4-[6-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)selenopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[6-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)selenopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 10508252) has the molecular formula C29H31N2Se+ and a molecular weight of 486.54 g/mol. Its IUPAC name is [4-[6-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)selenopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[6-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)selenopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• PubChem CID: 10508252
• Molecular Formula: C29H31N2Se+
• Molecular Weight: 486.54 g/mol
• Exact Mass: 487.16
• IUPAC Name: [4-[6-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)selenopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• SMILES: Cc1cc(C)cc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)[Se]C(c3ccc(N(C)C)cc3)=C2)c1
• InChI: InChI=1S/C29H31N2Se/c1-20-15-21(2)17-24(16-20)25-18-28(22-7-11-26(12-8-22)30(3)4)32-29(19-25)23-9-13-27(14-10-23)31(5)6/h7-19H,1-6H3/q+1
• InChIKey: XDEUIPXCKFQRDC-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[6-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)selenopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The IUPAC name of [4-[6-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)selenopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 10508252) is [4-[6-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)selenopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

What is the SMILES notation for [4-[6-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)selenopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The canonical SMILES for [4-[6-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)selenopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is Cc1cc(C)cc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)[Se]C(c3ccc(N(C)C)cc3)=C2)c1.

What is the InChIKey of [4-[6-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)selenopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The InChIKey is XDEUIPXCKFQRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N2Se/c1-20-15-21(2)17-24(16-20)25-18-28(22-7-11-26(12-8-22)30(3)4)32-29(19-25)23-9-13-27(14-10-23)31(5)6/h7-19H,1-6H3/q+1.

What are the key properties of [4-[6-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)selenopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

[4-[6-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)selenopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 486.54 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)selenopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 10508252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).