1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C49H32BF24NO — CID 139730888

IUPAC1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCC(C)(C)c1ccc(C(=O)C[n+]2ccccc2)cc1.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
InChIInChI=1S/C32H12BF24.C17H20NO/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;1-17(2,3)15-9-7-14(8-10-15)16(19)13-18-11-5-4-6-12-18/h1-12H;4-12H,13H2,1-3H3/q-1;+1
InChIKeyGZRBRFDLFKIGPJ-UHFFFAOYSA-N
MW1117.56 g/mol
LogP14.37
Rot. Bonds7

About 1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139730888) has the molecular formula C49H32BF24NO and a molecular weight of 1117.56 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139730888
Molecular FormulaC49H32BF24NO
Molecular Weight1117.56 g/mol
Exact Mass1117.22
IUPAC Name1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCC(C)(C)c1ccc(C(=O)C[n+]2ccccc2)cc1.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
InChIInChI=1S/C32H12BF24.C17H20NO/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;1-17(2,3)15-9-7-14(8-10-15)16(19)13-18-11-5-4-6-12-18/h1-12H;4-12H,13H2,1-3H3/q-1;+1
InChIKeyGZRBRFDLFKIGPJ-UHFFFAOYSA-N
XLogP14.37
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.56
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139730888) is 1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CC(C)(C)c1ccc(C(=O)C[n+]2ccccc2)cc1.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 1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is GZRBRFDLFKIGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C17H20NO/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;1-17(2,3)15-9-7-14(8-10-15)16(19)13-18-11-5-4-6-12-18/h1-12H;4-12H,13H2,1-3H3/q-1;+1.
What are the key properties of 1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1117.56 g/mol, XLogP of 14.37, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139730888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).