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

C72H28B2F34INa — CID 157128982

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

sodium;diphenyliodanium;bis(tris(4-ethenyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranuide) (PubChem CID 157128982) has the molecular formula C72H28B2F34INa and a molecular weight of 1710.47 g/mol. Its IUPAC name is sodium;diphenyliodanium;bis(tris(4-ethenyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranuide).

Molecular Properties

• Compound Name: sodium;diphenyliodanium;bis(tris(4-ethenyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranuide)
• PubChem CID: 157128982
• Molecular Formula: C72H28B2F34INa
• Molecular Weight: 1710.47 g/mol
• Exact Mass: 1710.08
• IUPAC Name: sodium;diphenyliodanium;bis(tris(4-ethenyl-2,3,5,6-tetrafluorophenyl)-(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(C=C)c(F)c2F)c2c(F)c(F)c(C=C)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(C=C)c(F)c2F)c2c(F)c(F)c(C=C)c(F)c2F)c(F)c1F.[Na+].c1ccc([I+]c2ccccc2)cc1
• InChI: InChI=1S/2C30H9BF17.C12H10I.Na/c2*1-4-7-14(32)20(38)10(21(39)15(7)33)31(13-26(44)28(46)30(48)29(47)27(13)45,11-22(40)16(34)8(5-2)17(35)23(11)41)12-24(42)18(36)9(6-3)19(37)25(12)43;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h2*4-6H,1-3H2;1-10H;/q2*-1;2*+1
• InChIKey: PYSHIIDEXJHUJU-UHFFFAOYSA-N
• XLogP: 11.53
• TPSA: 0.00 Ų
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1710.47
LogP ≤ 5	11.53
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(tris(4-ethenyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranuide)?

The IUPAC name of sodium;diphenyliodanium;bis(tris(4-ethenyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranuide) (CID 157128982) is sodium;diphenyliodanium;bis(tris(4-ethenyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranuide).

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

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

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

The InChIKey is PYSHIIDEXJHUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H9BF17.C12H10I.Na/c2*1-4-7-14(32)20(38)10(21(39)15(7)33)31(13-26(44)28(46)30(48)29(47)27(13)45,11-22(40)16(34)8(5-2)17(35)23(11)41)12-24(42)18(36)9(6-3)19(37)25(12)43;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h2*4-6H,1-3H2;1-10H;/q2*-1;2*+1.

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

sodium;diphenyliodanium;bis(tris(4-ethenyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranuide) has a molecular weight of 1710.47 g/mol, XLogP of 11.53, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;diphenyliodanium;bis(tris(4-ethenyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranuide) is sourced from PubChem (CID 157128982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).