1-phenyl-2-[4-(2,4,6-trimethylphenyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C54H34BF24NO — CID 139730931

IUPAC1-phenyl-2-[4-(2,4,6-trimethylphenyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCc1cc(C)c(-c2cc[n+](CC(=O)c3ccccc3)cc2)c(C)c1.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.C22H22NO/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;1-16-13-17(2)22(18(3)14-16)20-9-11-23(12-10-20)15-21(24)19-7-5-4-6-8-19/h1-12H;4-14H,15H2,1-3H3/q-1;+1
InChIKeyPNYSVPBFKSXNJM-UHFFFAOYSA-N
MW1179.64 g/mol
LogP15.66
Rot. Bonds8

About 1-phenyl-2-[4-(2,4,6-trimethylphenyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-phenyl-2-[4-(2,4,6-trimethylphenyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139730931) has the molecular formula C54H34BF24NO and a molecular weight of 1179.64 g/mol. Its IUPAC name is 1-phenyl-2-[4-(2,4,6-trimethylphenyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-phenyl-2-[4-(2,4,6-trimethylphenyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139730931
Molecular FormulaC54H34BF24NO
Molecular Weight1179.64 g/mol
Exact Mass1179.24
IUPAC Name1-phenyl-2-[4-(2,4,6-trimethylphenyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCc1cc(C)c(-c2cc[n+](CC(=O)c3ccccc3)cc2)c(C)c1.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.C22H22NO/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;1-16-13-17(2)22(18(3)14-16)20-9-11-23(12-10-20)15-21(24)19-7-5-4-6-8-19/h1-12H;4-14H,15H2,1-3H3/q-1;+1
InChIKeyPNYSVPBFKSXNJM-UHFFFAOYSA-N
XLogP15.66
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.64
LogP ≤ 515.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[4-(2,4,6-trimethylphenyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-phenyl-2-[4-(2,4,6-trimethylphenyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139730931) is 1-phenyl-2-[4-(2,4,6-trimethylphenyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-phenyl-2-[4-(2,4,6-trimethylphenyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-phenyl-2-[4-(2,4,6-trimethylphenyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Cc1cc(C)c(-c2cc[n+](CC(=O)c3ccccc3)cc2)c(C)c1.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-phenyl-2-[4-(2,4,6-trimethylphenyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is PNYSVPBFKSXNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C22H22NO/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;1-16-13-17(2)22(18(3)14-16)20-9-11-23(12-10-20)15-21(24)19-7-5-4-6-8-19/h1-12H;4-14H,15H2,1-3H3/q-1;+1.
What are the key properties of 1-phenyl-2-[4-(2,4,6-trimethylphenyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-phenyl-2-[4-(2,4,6-trimethylphenyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1179.64 g/mol, XLogP of 15.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[4-(2,4,6-trimethylphenyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139730931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).