diphenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide

C36H10BCl8F12I — CID 139817890

About diphenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide

diphenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide (PubChem CID 139817890) has the molecular formula C36H10BCl8F12I and a molecular weight of 1091.79 g/mol. Its IUPAC name is diphenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide.

Molecular Properties

• Compound Name: diphenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide
• PubChem CID: 139817890
• Molecular Formula: C36H10BCl8F12I
• Molecular Weight: 1091.79 g/mol
• Exact Mass: 1087.72
• IUPAC Name: diphenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide
• SMILES: Fc1c(F)c(Cl)c(Cl)c([B-](c2c(F)c(F)c(F)c(Cl)c2Cl)(c2c(F)c(F)c(F)c(Cl)c2Cl)c2c(F)c(F)c(F)c(Cl)c2Cl)c1F.c1ccc([I+]c2ccccc2)cc1
• InChI: InChI=1S/C24BCl8F12.C12H10I/c26-5-1(13(34)21(42)17(38)9(5)30)25(2-6(27)10(31)18(39)22(43)14(2)35,3-7(28)11(32)19(40)23(44)15(3)36)4-8(29)12(33)20(41)24(45)16(4)37;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h;1-10H/q-1;+1
• InChIKey: NQJZWHRIURXKQS-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.79
LogP ≤ 5	9.78
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 diphenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide?

The IUPAC name of diphenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide (CID 139817890) is diphenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide.

What is the SMILES notation for diphenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide?

The canonical SMILES for diphenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide is Fc1c(F)c(Cl)c(Cl)c([B-](c2c(F)c(F)c(F)c(Cl)c2Cl)(c2c(F)c(F)c(F)c(Cl)c2Cl)c2c(F)c(F)c(F)c(Cl)c2Cl)c1F.c1ccc([I+]c2ccccc2)cc1.

What is the InChIKey of diphenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide?

The InChIKey is NQJZWHRIURXKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BCl8F12.C12H10I/c26-5-1(13(34)21(42)17(38)9(5)30)25(2-6(27)10(31)18(39)22(43)14(2)35,3-7(28)11(32)19(40)23(44)15(3)36)4-8(29)12(33)20(41)24(45)16(4)37;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h;1-10H/q-1;+1.

What are the key properties of diphenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide?

diphenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide has a molecular weight of 1091.79 g/mol, XLogP of 9.78, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyliodanium;tetrakis(2,3-dichloro-4,5,6-trifluorophenyl)boranuide is sourced from PubChem (CID 139817890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).