4-(1-benzylpyridin-1-ium-4-yl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C50H28BF24NO — CID 139731054

IUPAC4-(1-benzylpyridin-1-ium-4-yl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(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.Oc1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1
InChIInChI=1S/C32H12BF24.C18H15NO/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;20-18-8-6-16(7-9-18)17-10-12-19(13-11-17)14-15-4-2-1-3-5-15/h1-12H;1-13H,14H2/q-1;/p+1
InChIKeyJXWDRIMSAFDBQH-UHFFFAOYSA-O
MW1125.54 g/mol
LogP14.61
Rot. Bonds7

About 4-(1-benzylpyridin-1-ium-4-yl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

4-(1-benzylpyridin-1-ium-4-yl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731054) has the molecular formula C50H28BF24NO and a molecular weight of 1125.54 g/mol. Its IUPAC name is 4-(1-benzylpyridin-1-ium-4-yl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name4-(1-benzylpyridin-1-ium-4-yl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139731054
Molecular FormulaC50H28BF24NO
Molecular Weight1125.54 g/mol
Exact Mass1125.19
IUPAC Name4-(1-benzylpyridin-1-ium-4-yl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(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.Oc1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1
InChIInChI=1S/C32H12BF24.C18H15NO/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;20-18-8-6-16(7-9-18)17-10-12-19(13-11-17)14-15-4-2-1-3-5-15/h1-12H;1-13H,14H2/q-1;/p+1
InChIKeyJXWDRIMSAFDBQH-UHFFFAOYSA-O
XLogP14.61
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.54
LogP ≤ 514.61
H-Bond Donors ≤ 51
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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Related Compounds

2-Fluoro-4-[5-(pyridin-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenol
CID 25033811
3-Fluoro-4''-(1-(pyridin-4-yl)propyl)biphenyl-4-ol
CID 46854606
3-Fluoro-4''-(pyridin-4-ylmethyl)biphenyl-4-ol
CID 46901611
6-[4-(Pyridin-4-ylmethyl)phenyl]naphthalen-2-ol
CID 46901929
2-Fluoro-4-[5-(pyridin-4-yl)-7,8-dihydronaphthalen-2-yl]phenol
CID 25033805
4-[5-(4-Hydroxyphenyl)-3-pyridinyl]phenol
CID 10422855
2-Fluoro-4-(5-pyridin-4-yl-7,8-dihydronaphthalen-2-yl)phenol;hydrobromide
CID 25033804
2-Fluoro-4-(5-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)phenol;hydrobromide
CID 25033810
3-Fluoro-4''-(2-methyl-1-(pyridin-4-yl)prop-1-enyl)biphenyl-4-ol
CID 49799473
3-[1-[2-(4-Iodophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide
CID 24799456
6-(4-(2-Methyl-1-(pyridin-4-yl)prop-1-enyl)phenyl)naphthalen-2-ol
CID 46854760
2,6-Difluoro-4-(4-phenyl-3-pyridinyl)phenol
CID 122186015

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpyridin-1-ium-4-yl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 4-(1-benzylpyridin-1-ium-4-yl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731054) is 4-(1-benzylpyridin-1-ium-4-yl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 4-(1-benzylpyridin-1-ium-4-yl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 4-(1-benzylpyridin-1-ium-4-yl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is 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.Oc1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1.
What is the InChIKey of 4-(1-benzylpyridin-1-ium-4-yl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is JXWDRIMSAFDBQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C18H15NO/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;20-18-8-6-16(7-9-18)17-10-12-19(13-11-17)14-15-4-2-1-3-5-15/h1-12H;1-13H,14H2/q-1;/p+1.
What are the key properties of 4-(1-benzylpyridin-1-ium-4-yl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
4-(1-benzylpyridin-1-ium-4-yl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1125.54 g/mol, XLogP of 14.61, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpyridin-1-ium-4-yl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).