2-phenacylisoquinolin-2-ium-1,7-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C51H26BF24NO5 — CID 139740183

IUPAC2-phenacylisoquinolin-2-ium-1,7-dicarboxylic 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)c1ccc2cc[n+](CC(=O)c3ccccc3)c(C(=O)O)c2c1
InChIInChI=1S/C32H12BF24.C19H13NO5/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;21-16(13-4-2-1-3-5-13)11-20-9-8-12-6-7-14(18(22)23)10-15(12)17(20)19(24)25/h1-12H;1-10H,11H2,(H-,22,23,24,25)/q-1;/p+1
InChIKeyVULXEQXDSBXBID-UHFFFAOYSA-O
MW1199.53 g/mol
LogP13.62
Rot. Bonds9

About 2-phenacylisoquinolin-2-ium-1,7-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-phenacylisoquinolin-2-ium-1,7-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139740183) has the molecular formula C51H26BF24NO5 and a molecular weight of 1199.53 g/mol. Its IUPAC name is 2-phenacylisoquinolin-2-ium-1,7-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-phenacylisoquinolin-2-ium-1,7-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139740183
Molecular FormulaC51H26BF24NO5
Molecular Weight1199.53 g/mol
Exact Mass1199.15
IUPAC Name2-phenacylisoquinolin-2-ium-1,7-dicarboxylic 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)c1ccc2cc[n+](CC(=O)c3ccccc3)c(C(=O)O)c2c1
InChIInChI=1S/C32H12BF24.C19H13NO5/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;21-16(13-4-2-1-3-5-13)11-20-9-8-12-6-7-14(18(22)23)10-15(12)17(20)19(24)25/h1-12H;1-10H,11H2,(H-,22,23,24,25)/q-1;/p+1
InChIKeyVULXEQXDSBXBID-UHFFFAOYSA-O
XLogP13.62
TPSA95.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001199.53
LogP ≤ 513.62
H-Bond Donors ≤ 52
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 2-phenacylisoquinolin-2-ium-1,7-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-phenacylisoquinolin-2-ium-1,7-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139740183) is 2-phenacylisoquinolin-2-ium-1,7-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-phenacylisoquinolin-2-ium-1,7-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-phenacylisoquinolin-2-ium-1,7-dicarboxylic 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)c1ccc2cc[n+](CC(=O)c3ccccc3)c(C(=O)O)c2c1.
What is the InChIKey of 2-phenacylisoquinolin-2-ium-1,7-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is VULXEQXDSBXBID-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C19H13NO5/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;21-16(13-4-2-1-3-5-13)11-20-9-8-12-6-7-14(18(22)23)10-15(12)17(20)19(24)25/h1-12H;1-10H,11H2,(H-,22,23,24,25)/q-1;/p+1.
What are the key properties of 2-phenacylisoquinolin-2-ium-1,7-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-phenacylisoquinolin-2-ium-1,7-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1199.53 g/mol, XLogP of 13.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacylisoquinolin-2-ium-1,7-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139740183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).