sodium;chloro(diphenyl)-λ3-iodane;diphenyliodanium;bis((4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)

C76H34B2ClF30I2Na — CID 159834004

About sodium;chloro(diphenyl)-λ3-iodane;diphenyliodanium;bis((4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)

sodium;chloro(diphenyl)-λ3-iodane;diphenyliodanium;bis((4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide) (PubChem CID 159834004) has the molecular formula C76H34B2ClF30I2Na and a molecular weight of 1850.92 g/mol. Its IUPAC name is sodium;chloro(diphenyl)-λ3-iodane;diphenyliodanium;bis((4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide).

Molecular Properties

• Compound Name: sodium;chloro(diphenyl)-λ3-iodane;diphenyliodanium;bis((4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)
• PubChem CID: 159834004
• Molecular Formula: C76H34B2ClF30I2Na
• Molecular Weight: 1850.92 g/mol
• Exact Mass: 1850.00
• IUPAC Name: sodium;chloro(diphenyl)-λ3-iodane;diphenyliodanium;bis((4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)
• SMILES: C=Cc1ccc([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)cc1.C=Cc1ccc([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)cc1.ClI(c1ccccc1)c1ccccc1.[Na+].c1ccc([I+]c2ccccc2)cc1
• InChI: InChI=1S/2C26H7BF15.C12H10ClI.C12H10I.Na/c2*1-2-7-3-5-8(6-4-7)27(9-12(28)18(34)24(40)19(35)13(9)29,10-14(30)20(36)25(41)21(37)15(10)31)11-16(32)22(38)26(42)23(39)17(11)33;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h2*2-6H,1H2;1-10H;1-10H;/q2*-1;;2*+1
• InChIKey: XGBOVFVCGNBVLD-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 0.00 Ų
• Rotatable Bonds: 14
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1850.92
LogP ≤ 5	12.79
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;chloro(diphenyl)-λ3-iodane;diphenyliodanium;bis((4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)?

The IUPAC name of sodium;chloro(diphenyl)-λ3-iodane;diphenyliodanium;bis((4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide) (CID 159834004) is sodium;chloro(diphenyl)-λ3-iodane;diphenyliodanium;bis((4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide).

What is the SMILES notation for sodium;chloro(diphenyl)-λ3-iodane;diphenyliodanium;bis((4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)?

The canonical SMILES for sodium;chloro(diphenyl)-λ3-iodane;diphenyliodanium;bis((4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide) is C=Cc1ccc([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)cc1.C=Cc1ccc([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)cc1.ClI(c1ccccc1)c1ccccc1.[Na+].c1ccc([I+]c2ccccc2)cc1.

What is the InChIKey of sodium;chloro(diphenyl)-λ3-iodane;diphenyliodanium;bis((4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)?

The InChIKey is XGBOVFVCGNBVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H7BF15.C12H10ClI.C12H10I.Na/c2*1-2-7-3-5-8(6-4-7)27(9-12(28)18(34)24(40)19(35)13(9)29,10-14(30)20(36)25(41)21(37)15(10)31)11-16(32)22(38)26(42)23(39)17(11)33;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h2*2-6H,1H2;1-10H;1-10H;/q2*-1;;2*+1.

What are the key properties of sodium;chloro(diphenyl)-λ3-iodane;diphenyliodanium;bis((4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)?

sodium;chloro(diphenyl)-λ3-iodane;diphenyliodanium;bis((4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide) has a molecular weight of 1850.92 g/mol, XLogP of 12.79, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;chloro(diphenyl)-λ3-iodane;diphenyliodanium;bis((4-ethenylphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide) is sourced from PubChem (CID 159834004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).