[4-[4,6-bis[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;bis(4-(dimethylamino)benzaldehyde)

C47H54N5O3+ — CID 54349576

About [4-[4,6-bis[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;bis(4-(dimethylamino)benzaldehyde)

[4-[4,6-bis[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;bis(4-(dimethylamino)benzaldehyde) (PubChem CID 54349576) has the molecular formula C47H54N5O3+ and a molecular weight of 736.98 g/mol. Its IUPAC name is [4-[4,6-bis[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;bis(4-(dimethylamino)benzaldehyde).

Molecular Properties

• Compound Name: [4-[4,6-bis[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;bis(4-(dimethylamino)benzaldehyde)
• PubChem CID: 54349576
• Molecular Formula: C47H54N5O3+
• Molecular Weight: 736.98 g/mol
• Exact Mass: 736.42
• IUPAC Name: [4-[4,6-bis[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;bis(4-(dimethylamino)benzaldehyde)
• SMILES: CN(C)c1ccc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)OC(c3ccc(N(C)C)cc3)=C2)cc1.CN(C)c1ccc(C=O)cc1.CN(C)c1ccc(C=O)cc1
• InChI: InChI=1S/C29H32N3O.2C9H11NO/c1-30(2)25-13-7-21(8-14-25)24-19-28(22-9-15-26(16-10-22)31(3)4)33-29(20-24)23-11-17-27(18-12-23)32(5)6;2*1-10(2)9-5-3-8(7-11)4-6-9/h7-20H,1-6H3;2*3-7H,1-2H3/q+1
• InChIKey: UETVKBNRHABAFS-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 59.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.98
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;bis(4-(dimethylamino)benzaldehyde)?

The IUPAC name of [4-[4,6-bis[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;bis(4-(dimethylamino)benzaldehyde) (CID 54349576) is [4-[4,6-bis[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;bis(4-(dimethylamino)benzaldehyde).

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

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

What is the InChIKey of [4-[4,6-bis[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;bis(4-(dimethylamino)benzaldehyde)?

The InChIKey is UETVKBNRHABAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N3O.2C9H11NO/c1-30(2)25-13-7-21(8-14-25)24-19-28(22-9-15-26(16-10-22)31(3)4)33-29(20-24)23-11-17-27(18-12-23)32(5)6;2*1-10(2)9-5-3-8(7-11)4-6-9/h7-20H,1-6H3;2*3-7H,1-2H3/q+1;;.

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

[4-[4,6-bis[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;bis(4-(dimethylamino)benzaldehyde) has a molecular weight of 736.98 g/mol, XLogP of 8.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4,6-bis[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;bis(4-(dimethylamino)benzaldehyde) is sourced from PubChem (CID 54349576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).