4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dihexafluorophosphate

C26H22F12N2O2P2 — CID 56957123

About 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dihexafluorophosphate

4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dihexafluorophosphate (PubChem CID 56957123) has the molecular formula C26H22F12N2O2P2 and a molecular weight of 684.40 g/mol. Its IUPAC name is 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dihexafluorophosphate.

Molecular Properties

• Compound Name: 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dihexafluorophosphate
• PubChem CID: 56957123
• Molecular Formula: C26H22F12N2O2P2
• Molecular Weight: 684.40 g/mol
• Exact Mass: 684.10
• IUPAC Name: 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dihexafluorophosphate
• SMILES: F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=Cc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C=O)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C26H22N2O2.2F6P/c29-19-23-5-1-21(2-6-23)17-27-13-9-25(10-14-27)26-11-15-28(16-12-26)18-22-3-7-24(20-30)8-4-22;2*1-7(2,3,4,5)6/h1-16,19-20H,17-18H2;;/q+2;2*-1
• InChIKey: QOGYSGWAPVCWCH-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 41.90 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.40
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dihexafluorophosphate?

The IUPAC name of 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dihexafluorophosphate (CID 56957123) is 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dihexafluorophosphate.

What is the SMILES notation for 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dihexafluorophosphate?

The canonical SMILES for 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dihexafluorophosphate is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=Cc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C=O)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dihexafluorophosphate?

The InChIKey is QOGYSGWAPVCWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2.2F6P/c29-19-23-5-1-21(2-6-23)17-27-13-9-25(10-14-27)26-11-15-28(16-12-26)18-22-3-7-24(20-30)8-4-22;2*1-7(2,3,4,5)6/h1-16,19-20H,17-18H2;;/q+2;2*-1.

What are the key properties of 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dihexafluorophosphate?

4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dihexafluorophosphate has a molecular weight of 684.40 g/mol, XLogP of 10.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dihexafluorophosphate is sourced from PubChem (CID 56957123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).