(2,3-diethylphenyl)azanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C42H28BF24N — CID 87384959

About (2,3-diethylphenyl)azanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

(2,3-diethylphenyl)azanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 87384959) has the molecular formula C42H28BF24N and a molecular weight of 1013.46 g/mol. Its IUPAC name is (2,3-diethylphenyl)azanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: (2,3-diethylphenyl)azanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 87384959
• Molecular Formula: C42H28BF24N
• Molecular Weight: 1013.46 g/mol
• Exact Mass: 1013.19
• IUPAC Name: (2,3-diethylphenyl)azanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: CCc1cccc([NH3+])c1CC.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H12BF24.C10H15N/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-3-8-6-5-7-10(11)9(8)4-2/h1-12H;5-7H,3-4,11H2,1-2H3/q-1;/p+1
• InChIKey: ZICPFENRWJSVAJ-UHFFFAOYSA-O
• XLogP: 12.90
• TPSA: 27.64 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.46
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3-diethylphenyl)azanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of (2,3-diethylphenyl)azanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 87384959) is (2,3-diethylphenyl)azanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for (2,3-diethylphenyl)azanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for (2,3-diethylphenyl)azanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCc1cccc([NH3+])c1CC.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.

What is the InChIKey of (2,3-diethylphenyl)azanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is ZICPFENRWJSVAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C10H15N/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-3-8-6-5-7-10(11)9(8)4-2/h1-12H;5-7H,3-4,11H2,1-2H3/q-1;/p+1.

What are the key properties of (2,3-diethylphenyl)azanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

(2,3-diethylphenyl)azanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1013.46 g/mol, XLogP of 12.90, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3-diethylphenyl)azanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 87384959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).