(4-cyclohexylphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C62H40BF24NO3 — CID 139739100

IUPAC(4-cyclohexylphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;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)Oc1ccc(C2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C32H12BF24.C30H28NO3/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;32-28(25-12-5-2-6-13-25)21-31-20-19-24-11-7-8-14-27(24)29(31)30(33)34-26-17-15-23(16-18-26)22-9-3-1-4-10-22/h1-12H;2,5-8,11-20,22H,1,3-4,9-10,21H2/q-1;+1
InChIKeyNLOMTRRYXMYORH-UHFFFAOYSA-N
MW1313.77 g/mol
LogP17.49
Rot. Bonds10

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

(4-cyclohexylphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139739100) has the molecular formula C62H40BF24NO3 and a molecular weight of 1313.77 g/mol. Its IUPAC name is (4-cyclohexylphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name(4-cyclohexylphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139739100
Molecular FormulaC62H40BF24NO3
Molecular Weight1313.77 g/mol
Exact Mass1313.27
IUPAC Name(4-cyclohexylphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;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)Oc1ccc(C2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C32H12BF24.C30H28NO3/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;32-28(25-12-5-2-6-13-25)21-31-20-19-24-11-7-8-14-27(24)29(31)30(33)34-26-17-15-23(16-18-26)22-9-3-1-4-10-22/h1-12H;2,5-8,11-20,22H,1,3-4,9-10,21H2/q-1;+1
InChIKeyNLOMTRRYXMYORH-UHFFFAOYSA-N
XLogP17.49
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001313.77
LogP ≤ 517.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-cyclohexylphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of (4-cyclohexylphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139739100) is (4-cyclohexylphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for (4-cyclohexylphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for (4-cyclohexylphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;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)Oc1ccc(C2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of (4-cyclohexylphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is NLOMTRRYXMYORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C30H28NO3/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;32-28(25-12-5-2-6-13-25)21-31-20-19-24-11-7-8-14-27(24)29(31)30(33)34-26-17-15-23(16-18-26)22-9-3-1-4-10-22/h1-12H;2,5-8,11-20,22H,1,3-4,9-10,21H2/q-1;+1.
What are the key properties of (4-cyclohexylphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
(4-cyclohexylphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1313.77 g/mol, XLogP of 17.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl) 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139739100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).