2-benzylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C49H26BF24NO2 — CID 139739269

IUPAC2-benzylisoquinolin-2-ium-1-carboxylic acid;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(O)c1c2ccccc2cc[n+]1Cc1ccccc1
InChIInChI=1S/C32H12BF24.C17H13NO2/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;19-17(20)16-15-9-5-4-8-14(15)10-11-18(16)12-13-6-2-1-3-7-13/h1-12H;1-11H,12H2/q-1;/p+1
InChIKeyUPBZCZIVWJYVOP-UHFFFAOYSA-O
MW1127.52 g/mol
LogP14.09
Rot. Bonds7

About 2-benzylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-benzylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139739269) has the molecular formula C49H26BF24NO2 and a molecular weight of 1127.52 g/mol. Its IUPAC name is 2-benzylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-benzylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139739269
Molecular FormulaC49H26BF24NO2
Molecular Weight1127.52 g/mol
Exact Mass1127.17
IUPAC Name2-benzylisoquinolin-2-ium-1-carboxylic acid;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(O)c1c2ccccc2cc[n+]1Cc1ccccc1
InChIInChI=1S/C32H12BF24.C17H13NO2/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;19-17(20)16-15-9-5-4-8-14(15)10-11-18(16)12-13-6-2-1-3-7-13/h1-12H;1-11H,12H2/q-1;/p+1
InChIKeyUPBZCZIVWJYVOP-UHFFFAOYSA-O
XLogP14.09
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.52
LogP ≤ 514.09
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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Frequently Asked Questions

What is the IUPAC name of 2-benzylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-benzylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139739269) is 2-benzylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-benzylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-benzylisoquinolin-2-ium-1-carboxylic acid;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(O)c1c2ccccc2cc[n+]1Cc1ccccc1.
What is the InChIKey of 2-benzylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is UPBZCZIVWJYVOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C17H13NO2/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;19-17(20)16-15-9-5-4-8-14(15)10-11-18(16)12-13-6-2-1-3-7-13/h1-12H;1-11H,12H2/q-1;/p+1.
What are the key properties of 2-benzylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-benzylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1127.52 g/mol, XLogP of 14.09, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139739269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).