[4-[1-[4-(dimethylamino)phenyl]-2-(4,6-diphenylpyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C35H33N2O+ — CID 3092824

About [4-[1-[4-(dimethylamino)phenyl]-2-(4,6-diphenylpyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[1-[4-(dimethylamino)phenyl]-2-(4,6-diphenylpyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 3092824) has the molecular formula C35H33N2O+ and a molecular weight of 497.66 g/mol. Its IUPAC name is [4-[1-[4-(dimethylamino)phenyl]-2-(4,6-diphenylpyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[1-[4-(dimethylamino)phenyl]-2-(4,6-diphenylpyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• PubChem CID: 3092824
• Molecular Formula: C35H33N2O+
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.26
• IUPAC Name: [4-[1-[4-(dimethylamino)phenyl]-2-(4,6-diphenylpyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• SMILES: CN(C)c1ccc(C(C=C2C=C(c3ccccc3)C=C(c3ccccc3)O2)=C2C=CC(=[N+](C)C)C=C2)cc1
• InChI: InChI=1S/C35H33N2O/c1-36(2)31-19-15-27(16-20-31)34(28-17-21-32(22-18-28)37(3)4)25-33-23-30(26-11-7-5-8-12-26)24-35(38-33)29-13-9-6-10-14-29/h5-25H,1-4H3/q+1
• InChIKey: IQCWBJTXDDGDME-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 15.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-[1-[4-(dimethylamino)phenyl]-2-(4,6-diphenylpyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The IUPAC name of [4-[1-[4-(dimethylamino)phenyl]-2-(4,6-diphenylpyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 3092824) is [4-[1-[4-(dimethylamino)phenyl]-2-(4,6-diphenylpyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

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

The canonical SMILES for [4-[1-[4-(dimethylamino)phenyl]-2-(4,6-diphenylpyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CN(C)c1ccc(C(C=C2C=C(c3ccccc3)C=C(c3ccccc3)O2)=C2C=CC(=[N+](C)C)C=C2)cc1.

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

The InChIKey is IQCWBJTXDDGDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N2O/c1-36(2)31-19-15-27(16-20-31)34(28-17-21-32(22-18-28)37(3)4)25-33-23-30(26-11-7-5-8-12-26)24-35(38-33)29-13-9-6-10-14-29/h5-25H,1-4H3/q+1.

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

[4-[1-[4-(dimethylamino)phenyl]-2-(4,6-diphenylpyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 497.66 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[4-(dimethylamino)phenyl]-2-(4,6-diphenylpyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 3092824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).