2-[1-(2-fluorophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C55H29BF25NO — CID 139740697

IUPAC2-[1-(2-fluorophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;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.O=C(C[n+]1ccc2ccccc2c1-c1ccccc1F)c1ccccc1
InChIInChI=1S/C32H12BF24.C23H17FNO/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;24-21-13-7-6-12-20(21)23-19-11-5-4-8-17(19)14-15-25(23)16-22(26)18-9-2-1-3-10-18/h1-12H;1-15H,16H2/q-1;+1
InChIKeyHTPNYEZFMQKQJV-UHFFFAOYSA-N
MW1205.60 g/mol
LogP16.03
Rot. Bonds8

About 2-[1-(2-fluorophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-[1-(2-fluorophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139740697) has the molecular formula C55H29BF25NO and a molecular weight of 1205.60 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139740697
Molecular FormulaC55H29BF25NO
Molecular Weight1205.60 g/mol
Exact Mass1205.19
IUPAC Name2-[1-(2-fluorophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;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.O=C(C[n+]1ccc2ccccc2c1-c1ccccc1F)c1ccccc1
InChIInChI=1S/C32H12BF24.C23H17FNO/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;24-21-13-7-6-12-20(21)23-19-11-5-4-8-17(19)14-15-25(23)16-22(26)18-9-2-1-3-10-18/h1-12H;1-15H,16H2/q-1;+1
InChIKeyHTPNYEZFMQKQJV-UHFFFAOYSA-N
XLogP16.03
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.60
LogP ≤ 516.03
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 2-[1-(2-fluorophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-[1-(2-fluorophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139740697) is 2-[1-(2-fluorophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-[1-(2-fluorophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-[1-(2-fluorophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;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.O=C(C[n+]1ccc2ccccc2c1-c1ccccc1F)c1ccccc1.
What is the InChIKey of 2-[1-(2-fluorophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is HTPNYEZFMQKQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C23H17FNO/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;24-21-13-7-6-12-20(21)23-19-11-5-4-8-17(19)14-15-25(23)16-22(26)18-9-2-1-3-10-18/h1-12H;1-15H,16H2/q-1;+1.
What are the key properties of 2-[1-(2-fluorophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-[1-(2-fluorophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1205.60 g/mol, XLogP of 16.03, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139740697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).