tris(2,3,4,5,6-pentafluorophenyl)-[tris(2,3,4,5,6-pentafluorophenyl)boranuidyliminomethylideneazaniumylidenemethylideneamino]boranuide

C38B2F30N3- — CID 102468820

About tris(2,3,4,5,6-pentafluorophenyl)-[tris(2,3,4,5,6-pentafluorophenyl)boranuidyliminomethylideneazaniumylidenemethylideneamino]boranuide

tris(2,3,4,5,6-pentafluorophenyl)-[tris(2,3,4,5,6-pentafluorophenyl)boranuidyliminomethylideneazaniumylidenemethylideneamino]boranuide (PubChem CID 102468820) has the molecular formula C38B2F30N3- and a molecular weight of 1090.00 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorophenyl)-[tris(2,3,4,5,6-pentafluorophenyl)boranuidyliminomethylideneazaniumylidenemethylideneamino]boranuide.

Molecular Properties

• Compound Name: tris(2,3,4,5,6-pentafluorophenyl)-[tris(2,3,4,5,6-pentafluorophenyl)boranuidyliminomethylideneazaniumylidenemethylideneamino]boranuide
• PubChem CID: 102468820
• Molecular Formula: C38B2F30N3-
• Molecular Weight: 1090.00 g/mol
• Exact Mass: 1089.98
• IUPAC Name: tris(2,3,4,5,6-pentafluorophenyl)-[tris(2,3,4,5,6-pentafluorophenyl)boranuidyliminomethylideneazaniumylidenemethylideneamino]boranuide
• SMILES: Fc1c(F)c(F)c([B-](N=C=[N+]=C=N[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)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C38B2F30N3/c41-9-3(10(42)22(54)33(65)21(9)53)39(4-11(43)23(55)34(66)24(56)12(4)44,5-13(45)25(57)35(67)26(58)14(5)46)72-1-71-2-73-40(6-15(47)27(59)36(68)28(60)16(6)48,7-17(49)29(61)37(69)30(62)18(7)50)8-19(51)31(63)38(70)32(64)20(8)52/q-1
• InChIKey: SONUXIJYNGCHMP-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 38.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.00
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-[tris(2,3,4,5,6-pentafluorophenyl)boranuidyliminomethylideneazaniumylidenemethylideneamino]boranuide?

The IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-[tris(2,3,4,5,6-pentafluorophenyl)boranuidyliminomethylideneazaniumylidenemethylideneamino]boranuide (CID 102468820) is tris(2,3,4,5,6-pentafluorophenyl)-[tris(2,3,4,5,6-pentafluorophenyl)boranuidyliminomethylideneazaniumylidenemethylideneamino]boranuide.

What is the SMILES notation for tris(2,3,4,5,6-pentafluorophenyl)-[tris(2,3,4,5,6-pentafluorophenyl)boranuidyliminomethylideneazaniumylidenemethylideneamino]boranuide?

The canonical SMILES for tris(2,3,4,5,6-pentafluorophenyl)-[tris(2,3,4,5,6-pentafluorophenyl)boranuidyliminomethylideneazaniumylidenemethylideneamino]boranuide is Fc1c(F)c(F)c([B-](N=C=[N+]=C=N[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)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.

What is the InChIKey of tris(2,3,4,5,6-pentafluorophenyl)-[tris(2,3,4,5,6-pentafluorophenyl)boranuidyliminomethylideneazaniumylidenemethylideneamino]boranuide?

The InChIKey is SONUXIJYNGCHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38B2F30N3/c41-9-3(10(42)22(54)33(65)21(9)53)39(4-11(43)23(55)34(66)24(56)12(4)44,5-13(45)25(57)35(67)26(58)14(5)46)72-1-71-2-73-40(6-15(47)27(59)36(68)28(60)16(6)48,7-17(49)29(61)37(69)30(62)18(7)50)8-19(51)31(63)38(70)32(64)20(8)52/q-1.

What are the key properties of tris(2,3,4,5,6-pentafluorophenyl)-[tris(2,3,4,5,6-pentafluorophenyl)boranuidyliminomethylideneazaniumylidenemethylideneamino]boranuide?

tris(2,3,4,5,6-pentafluorophenyl)-[tris(2,3,4,5,6-pentafluorophenyl)boranuidyliminomethylideneazaniumylidenemethylideneamino]boranuide has a molecular weight of 1090.00 g/mol, XLogP of 7.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2,3,4,5,6-pentafluorophenyl)-[tris(2,3,4,5,6-pentafluorophenyl)boranuidyliminomethylideneazaniumylidenemethylideneamino]boranuide is sourced from PubChem (CID 102468820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).