dimethyl-[(4-methylphenyl)methyl]-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C40H20BF20N — CID 142413098

About dimethyl-[(4-methylphenyl)methyl]-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

dimethyl-[(4-methylphenyl)methyl]-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 142413098) has the molecular formula C40H20BF20N and a molecular weight of 905.38 g/mol. Its IUPAC name is dimethyl-[(4-methylphenyl)methyl]-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: dimethyl-[(4-methylphenyl)methyl]-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 142413098
• Molecular Formula: C40H20BF20N
• Molecular Weight: 905.38 g/mol
• Exact Mass: 905.14
• IUPAC Name: dimethyl-[(4-methylphenyl)methyl]-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: Cc1ccc(C[N+](C)(C)c2ccccc2)cc1.Fc1c(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
• InChI: InChI=1S/C24BF20.C16H20N/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-14-9-11-15(12-10-14)13-17(2,3)16-7-5-4-6-8-16/h;4-12H,13H2,1-3H3/q-1;+1
• InChIKey: MKIUUAHXVHUEGT-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.38
LogP ≤ 5	9.61
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(4-methylphenyl)methyl]-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of dimethyl-[(4-methylphenyl)methyl]-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 142413098) is dimethyl-[(4-methylphenyl)methyl]-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for dimethyl-[(4-methylphenyl)methyl]-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for dimethyl-[(4-methylphenyl)methyl]-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Cc1ccc(C[N+](C)(C)c2ccccc2)cc1.Fc1c(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.

What is the InChIKey of dimethyl-[(4-methylphenyl)methyl]-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is MKIUUAHXVHUEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C16H20N/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-14-9-11-15(12-10-14)13-17(2,3)16-7-5-4-6-8-16/h;4-12H,13H2,1-3H3/q-1;+1.

What are the key properties of dimethyl-[(4-methylphenyl)methyl]-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

dimethyl-[(4-methylphenyl)methyl]-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 905.38 g/mol, XLogP of 9.61, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[(4-methylphenyl)methyl]-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 142413098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).