dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)-(4-prop-2-enylphenyl)boranuide

C35H21BF15N — CID 139690846

About dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)-(4-prop-2-enylphenyl)boranuide

dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)-(4-prop-2-enylphenyl)boranuide (PubChem CID 139690846) has the molecular formula C35H21BF15N and a molecular weight of 751.34 g/mol. Its IUPAC name is dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)-(4-prop-2-enylphenyl)boranuide.

Molecular Properties

• Compound Name: dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)-(4-prop-2-enylphenyl)boranuide
• PubChem CID: 139690846
• Molecular Formula: C35H21BF15N
• Molecular Weight: 751.34 g/mol
• Exact Mass: 751.15
• IUPAC Name: dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)-(4-prop-2-enylphenyl)boranuide
• SMILES: C=CCc1ccc([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[NH+](C)c1ccccc1
• InChI: InChI=1S/C27H9BF15.C8H11N/c1-2-3-8-4-6-9(7-5-8)28(10-13(29)19(35)25(41)20(36)14(10)30,11-15(31)21(37)26(42)22(38)16(11)32)12-17(33)23(39)27(43)24(40)18(12)34;1-9(2)8-6-4-3-5-7-8/h2,4-7H,1,3H2;3-7H,1-2H3/q-1;/p+1
• InChIKey: QJFJUZTYGMBSBS-UHFFFAOYSA-O
• XLogP: 6.34
• TPSA: 4.44 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.34
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)-(4-prop-2-enylphenyl)boranuide?

The IUPAC name of dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)-(4-prop-2-enylphenyl)boranuide (CID 139690846) is dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)-(4-prop-2-enylphenyl)boranuide.

What is the SMILES notation for dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)-(4-prop-2-enylphenyl)boranuide?

The canonical SMILES for dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)-(4-prop-2-enylphenyl)boranuide is C=CCc1ccc([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[NH+](C)c1ccccc1.

What is the InChIKey of dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)-(4-prop-2-enylphenyl)boranuide?

The InChIKey is QJFJUZTYGMBSBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H9BF15.C8H11N/c1-2-3-8-4-6-9(7-5-8)28(10-13(29)19(35)25(41)20(36)14(10)30,11-15(31)21(37)26(42)22(38)16(11)32)12-17(33)23(39)27(43)24(40)18(12)34;1-9(2)8-6-4-3-5-7-8/h2,4-7H,1,3H2;3-7H,1-2H3/q-1;/p+1.

What are the key properties of dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)-(4-prop-2-enylphenyl)boranuide?

dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)-(4-prop-2-enylphenyl)boranuide has a molecular weight of 751.34 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)-(4-prop-2-enylphenyl)boranuide is sourced from PubChem (CID 139690846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).