tetrakis(9-benzyl-N-methoxypurin-6-amine);cadmium(2+);dihexafluorophosphate

C52H52CdF12N20O4P2 — CID 139198539

About tetrakis(9-benzyl-N-methoxypurin-6-amine);cadmium(2+);dihexafluorophosphate

tetrakis(9-benzyl-N-methoxypurin-6-amine);cadmium(2+);dihexafluorophosphate (PubChem CID 139198539) has the molecular formula C52H52CdF12N20O4P2 and a molecular weight of 1423.46 g/mol. Its IUPAC name is tetrakis(9-benzyl-N-methoxypurin-6-amine);cadmium(2+);dihexafluorophosphate.

Molecular Properties

• Compound Name: tetrakis(9-benzyl-N-methoxypurin-6-amine);cadmium(2+);dihexafluorophosphate
• PubChem CID: 139198539
• Molecular Formula: C52H52CdF12N20O4P2
• Molecular Weight: 1423.46 g/mol
• Exact Mass: 1424.28
• IUPAC Name: tetrakis(9-benzyl-N-methoxypurin-6-amine);cadmium(2+);dihexafluorophosphate
• SMILES: CONc1ncnc2c1ncn2Cc1ccccc1.CONc1ncnc2c1ncn2Cc1ccccc1.CONc1ncnc2c1ncn2Cc1ccccc1.CONc1ncnc2c1ncn2Cc1ccccc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cd+2]
• InChI: InChI=1S/4C13H13N5O.Cd.2F6P/c4*1-19-17-12-11-13(15-8-14-12)18(9-16-11)7-10-5-3-2-4-6-10;;2*1-7(2,3,4,5)6/h4*2-6,8-9H,7H2,1H3,(H,14,15,17);;;/q;;;;+2;2*-1
• InChIKey: GVKPLZOYTHNCIC-UHFFFAOYSA-N
• XLogP: 14.15
• TPSA: 259.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.46
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(9-benzyl-N-methoxypurin-6-amine);cadmium(2+);dihexafluorophosphate?

The IUPAC name of tetrakis(9-benzyl-N-methoxypurin-6-amine);cadmium(2+);dihexafluorophosphate (CID 139198539) is tetrakis(9-benzyl-N-methoxypurin-6-amine);cadmium(2+);dihexafluorophosphate.

What is the SMILES notation for tetrakis(9-benzyl-N-methoxypurin-6-amine);cadmium(2+);dihexafluorophosphate?

The canonical SMILES for tetrakis(9-benzyl-N-methoxypurin-6-amine);cadmium(2+);dihexafluorophosphate is CONc1ncnc2c1ncn2Cc1ccccc1.CONc1ncnc2c1ncn2Cc1ccccc1.CONc1ncnc2c1ncn2Cc1ccccc1.CONc1ncnc2c1ncn2Cc1ccccc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cd+2].

What is the InChIKey of tetrakis(9-benzyl-N-methoxypurin-6-amine);cadmium(2+);dihexafluorophosphate?

The InChIKey is GVKPLZOYTHNCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H13N5O.Cd.2F6P/c4*1-19-17-12-11-13(15-8-14-12)18(9-16-11)7-10-5-3-2-4-6-10;;2*1-7(2,3,4,5)6/h4*2-6,8-9H,7H2,1H3,(H,14,15,17);;;/q;;;;+2;2*-1.

What are the key properties of tetrakis(9-benzyl-N-methoxypurin-6-amine);cadmium(2+);dihexafluorophosphate?

tetrakis(9-benzyl-N-methoxypurin-6-amine);cadmium(2+);dihexafluorophosphate has a molecular weight of 1423.46 g/mol, XLogP of 14.15, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(9-benzyl-N-methoxypurin-6-amine);cadmium(2+);dihexafluorophosphate is sourced from PubChem (CID 139198539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).