4-[2-(2-phenacylisoquinolin-2-ium-1-yl)acetyl]benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C58H31BF24N2O2 — CID 139740421

IUPAC4-[2-(2-phenacylisoquinolin-2-ium-1-yl)acetyl]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#Cc1ccc(C(=O)Cc2c3ccccc3cc[n+]2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C32H12BF24.C26H19N2O2/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;27-17-19-10-12-22(13-11-19)25(29)16-24-23-9-5-4-6-20(23)14-15-28(24)18-26(30)21-7-2-1-3-8-21/h1-12H;1-15H,16,18H2/q-1;+1
InChIKeyGNEWARPLVXAZIR-UHFFFAOYSA-N
MW1254.66 g/mol
LogP15.52
Rot. Bonds10

About 4-[2-(2-phenacylisoquinolin-2-ium-1-yl)acetyl]benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

4-[2-(2-phenacylisoquinolin-2-ium-1-yl)acetyl]benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139740421) has the molecular formula C58H31BF24N2O2 and a molecular weight of 1254.66 g/mol. Its IUPAC name is 4-[2-(2-phenacylisoquinolin-2-ium-1-yl)acetyl]benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name4-[2-(2-phenacylisoquinolin-2-ium-1-yl)acetyl]benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139740421
Molecular FormulaC58H31BF24N2O2
Molecular Weight1254.66 g/mol
Exact Mass1254.21
IUPAC Name4-[2-(2-phenacylisoquinolin-2-ium-1-yl)acetyl]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#Cc1ccc(C(=O)Cc2c3ccccc3cc[n+]2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C32H12BF24.C26H19N2O2/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;27-17-19-10-12-22(13-11-19)25(29)16-24-23-9-5-4-6-20(23)14-15-28(24)18-26(30)21-7-2-1-3-8-21/h1-12H;1-15H,16,18H2/q-1;+1
InChIKeyGNEWARPLVXAZIR-UHFFFAOYSA-N
XLogP15.52
TPSA61.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001254.66
LogP ≤ 515.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[2-(2-phenacylisoquinolin-2-ium-1-yl)acetyl]benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 4-[2-(2-phenacylisoquinolin-2-ium-1-yl)acetyl]benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139740421) is 4-[2-(2-phenacylisoquinolin-2-ium-1-yl)acetyl]benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 4-[2-(2-phenacylisoquinolin-2-ium-1-yl)acetyl]benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 4-[2-(2-phenacylisoquinolin-2-ium-1-yl)acetyl]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#Cc1ccc(C(=O)Cc2c3ccccc3cc[n+]2CC(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[2-(2-phenacylisoquinolin-2-ium-1-yl)acetyl]benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is GNEWARPLVXAZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C26H19N2O2/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;27-17-19-10-12-22(13-11-19)25(29)16-24-23-9-5-4-6-20(23)14-15-28(24)18-26(30)21-7-2-1-3-8-21/h1-12H;1-15H,16,18H2/q-1;+1.
What are the key properties of 4-[2-(2-phenacylisoquinolin-2-ium-1-yl)acetyl]benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
4-[2-(2-phenacylisoquinolin-2-ium-1-yl)acetyl]benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1254.66 g/mol, XLogP of 15.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-phenacylisoquinolin-2-ium-1-yl)acetyl]benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139740421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).