2-(pyridin-1-ium-1-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C45H23BF24N2 — CID 139732554

IUPAC2-(pyridin-1-ium-1-ylmethyl)benzonitrile;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.N#Cc1ccccc1C[n+]1ccccc1
InChIInChI=1S/C32H12BF24.C13H11N2/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;14-10-12-6-2-3-7-13(12)11-15-8-4-1-5-9-15/h1-12H;1-9H,11H2/q-1;+1
InChIKeyGIIZRXHURXZXLH-UHFFFAOYSA-N
MW1058.46 g/mol
LogP13.11
Rot. Bonds6

About 2-(pyridin-1-ium-1-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-(pyridin-1-ium-1-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139732554) has the molecular formula C45H23BF24N2 and a molecular weight of 1058.46 g/mol. Its IUPAC name is 2-(pyridin-1-ium-1-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-(pyridin-1-ium-1-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139732554
Molecular FormulaC45H23BF24N2
Molecular Weight1058.46 g/mol
Exact Mass1058.16
IUPAC Name2-(pyridin-1-ium-1-ylmethyl)benzonitrile;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.N#Cc1ccccc1C[n+]1ccccc1
InChIInChI=1S/C32H12BF24.C13H11N2/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;14-10-12-6-2-3-7-13(12)11-15-8-4-1-5-9-15/h1-12H;1-9H,11H2/q-1;+1
InChIKeyGIIZRXHURXZXLH-UHFFFAOYSA-N
XLogP13.11
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.46
LogP ≤ 513.11
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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Related Compounds

1-[(2-methylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731021
1-(naphthalen-1-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730804
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium
CID 139732167
1-benzyl-4-fluoropyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732501
1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730992
1-[(4-ethoxyphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731722
1-benzyl-2-bromopyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731255
1-benzyl-2-methylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731969
2-(3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732152
1-benzyl-4-(4-bromophenyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731637
1-phenacylquinolin-1-ium-5-carbonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139741558
2-phenacylisoquinolin-2-ium-4-carbonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740641

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-1-ium-1-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-(pyridin-1-ium-1-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139732554) is 2-(pyridin-1-ium-1-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-(pyridin-1-ium-1-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-(pyridin-1-ium-1-ylmethyl)benzonitrile;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.N#Cc1ccccc1C[n+]1ccccc1.
What is the InChIKey of 2-(pyridin-1-ium-1-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is GIIZRXHURXZXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C13H11N2/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;14-10-12-6-2-3-7-13(12)11-15-8-4-1-5-9-15/h1-12H;1-9H,11H2/q-1;+1.
What are the key properties of 2-(pyridin-1-ium-1-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-(pyridin-1-ium-1-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1058.46 g/mol, XLogP of 13.11, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-1-ium-1-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139732554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).