sodium;diphenyliodanium;bis((4-ethenyl-2,3,5,6-tetrafluorophenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)

C64H16B2F38INa — CID 158993376

About sodium;diphenyliodanium;bis((4-ethenyl-2,3,5,6-tetrafluorophenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)

sodium;diphenyliodanium;bis((4-ethenyl-2,3,5,6-tetrafluorophenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide) (PubChem CID 158993376) has the molecular formula C64H16B2F38INa and a molecular weight of 1678.27 g/mol. Its IUPAC name is sodium;diphenyliodanium;bis((4-ethenyl-2,3,5,6-tetrafluorophenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide).

Molecular Properties

• Compound Name: sodium;diphenyliodanium;bis((4-ethenyl-2,3,5,6-tetrafluorophenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)
• PubChem CID: 158993376
• Molecular Formula: C64H16B2F38INa
• Molecular Weight: 1678.27 g/mol
• Exact Mass: 1677.98
• IUPAC Name: sodium;diphenyliodanium;bis((4-ethenyl-2,3,5,6-tetrafluorophenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)
• SMILES: C=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.C=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Na+].c1ccc([I+]c2ccccc2)cc1
• InChI: InChI=1S/2C26H3BF19.C12H10I.Na/c2*1-2-3-8(28)10(30)4(11(31)9(3)29)27(5-12(32)18(38)24(44)19(39)13(5)33,6-14(34)20(40)25(45)21(41)15(6)35)7-16(36)22(42)26(46)23(43)17(7)37;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h2*2H,1H2;1-10H;/q2*-1;2*+1
• InChIKey: PHWWDKIBMZEJAJ-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1678.27
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;diphenyliodanium;bis((4-ethenyl-2,3,5,6-tetrafluorophenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)?

The IUPAC name of sodium;diphenyliodanium;bis((4-ethenyl-2,3,5,6-tetrafluorophenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide) (CID 158993376) is sodium;diphenyliodanium;bis((4-ethenyl-2,3,5,6-tetrafluorophenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide).

What is the SMILES notation for sodium;diphenyliodanium;bis((4-ethenyl-2,3,5,6-tetrafluorophenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)?

The canonical SMILES for sodium;diphenyliodanium;bis((4-ethenyl-2,3,5,6-tetrafluorophenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide) is C=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.C=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Na+].c1ccc([I+]c2ccccc2)cc1.

What is the InChIKey of sodium;diphenyliodanium;bis((4-ethenyl-2,3,5,6-tetrafluorophenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)?

The InChIKey is PHWWDKIBMZEJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H3BF19.C12H10I.Na/c2*1-2-3-8(28)10(30)4(11(31)9(3)29)27(5-12(32)18(38)24(44)19(39)13(5)33,6-14(34)20(40)25(45)21(41)15(6)35)7-16(36)22(42)26(46)23(43)17(7)37;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h2*2H,1H2;1-10H;/q2*-1;2*+1.

What are the key properties of sodium;diphenyliodanium;bis((4-ethenyl-2,3,5,6-tetrafluorophenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)?

sodium;diphenyliodanium;bis((4-ethenyl-2,3,5,6-tetrafluorophenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide) has a molecular weight of 1678.27 g/mol, XLogP of 9.52, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;diphenyliodanium;bis((4-ethenyl-2,3,5,6-tetrafluorophenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide) is sourced from PubChem (CID 158993376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).