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

C50H26BF24NO3 — CID 139739791

IUPAC2-phenacylisoquinolin-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(C[n+]1ccc2ccccc2c1C(=O)O)c1ccccc1
InChIInChI=1S/C32H12BF24.C18H13NO3/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;20-16(14-7-2-1-3-8-14)12-19-11-10-13-6-4-5-9-15(13)17(19)18(21)22/h1-12H;1-11H,12H2/q-1;/p+1
InChIKeyJQGSOHZUYUREQR-UHFFFAOYSA-O
MW1155.53 g/mol
LogP13.92
Rot. Bonds8

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

2-phenacylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139739791) has the molecular formula C50H26BF24NO3 and a molecular weight of 1155.53 g/mol. Its IUPAC name is 2-phenacylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-phenacylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139739791
Molecular FormulaC50H26BF24NO3
Molecular Weight1155.53 g/mol
Exact Mass1155.16
IUPAC Name2-phenacylisoquinolin-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(C[n+]1ccc2ccccc2c1C(=O)O)c1ccccc1
InChIInChI=1S/C32H12BF24.C18H13NO3/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;20-16(14-7-2-1-3-8-14)12-19-11-10-13-6-4-5-9-15(13)17(19)18(21)22/h1-12H;1-11H,12H2/q-1;/p+1
InChIKeyJQGSOHZUYUREQR-UHFFFAOYSA-O
XLogP13.92
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001155.53
LogP ≤ 513.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-phenacylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-phenacylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139739791) is 2-phenacylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-phenacylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-phenacylisoquinolin-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(C[n+]1ccc2ccccc2c1C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenacylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is JQGSOHZUYUREQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C18H13NO3/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;20-16(14-7-2-1-3-8-14)12-19-11-10-13-6-4-5-9-15(13)17(19)18(21)22/h1-12H;1-11H,12H2/q-1;/p+1.
What are the key properties of 2-phenacylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-phenacylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1155.53 g/mol, XLogP of 13.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacylisoquinolin-2-ium-1-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139739791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).