[4-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium

C35H44N3O+ — CID 139768892

About [4-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium

[4-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium (PubChem CID 139768892) has the molecular formula C35H44N3O+ and a molecular weight of 522.76 g/mol. Its IUPAC name is [4-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [4-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
• PubChem CID: 139768892
• Molecular Formula: C35H44N3O+
• Molecular Weight: 522.76 g/mol
• Exact Mass: 522.35
• IUPAC Name: [4-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
• SMILES: CCN(CC)c1ccc(C2=CC(=C3C=CC(=[N+](CC)CC)C=C3)OC(c3ccc(N(CC)CC)cc3)=C2)cc1
• InChI: InChI=1S/C35H44N3O/c1-7-36(8-2)31-19-13-27(14-20-31)30-25-34(28-15-21-32(22-16-28)37(9-3)10-4)39-35(26-30)29-17-23-33(24-18-29)38(11-5)12-6/h13-26H,7-12H2,1-6H3/q+1
• InChIKey: VPOJLJPYNLCXSB-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 18.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.76
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?

The IUPAC name of [4-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium (CID 139768892) is [4-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium.

What is the SMILES notation for [4-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?

The canonical SMILES for [4-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium is CCN(CC)c1ccc(C2=CC(=C3C=CC(=[N+](CC)CC)C=C3)OC(c3ccc(N(CC)CC)cc3)=C2)cc1.

What is the InChIKey of [4-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?

The InChIKey is VPOJLJPYNLCXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N3O/c1-7-36(8-2)31-19-13-27(14-20-31)30-25-34(28-15-21-32(22-16-28)37(9-3)10-4)39-35(26-30)29-17-23-33(24-18-29)38(11-5)12-6/h13-26H,7-12H2,1-6H3/q+1.

What are the key properties of [4-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?

[4-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium has a molecular weight of 522.76 g/mol, XLogP of 7.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium is sourced from PubChem (CID 139768892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).