2-(4-cyclohexylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C53H34BF24NO — CID 139740207

IUPAC2-(4-cyclohexylphenoxy)isoquinolin-2-ium;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.c1ccc2c[n+](Oc3ccc(C4CCCCC4)cc3)ccc2c1
InChIInChI=1S/C32H12BF24.C21H22NO/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;1-2-6-17(7-3-1)19-10-12-21(13-11-19)23-22-15-14-18-8-4-5-9-20(18)16-22/h1-12H;4-5,8-17H,1-3,6-7H2/q-1;+1
InChIKeyQBDLPIWERCZYFM-UHFFFAOYSA-N
MW1167.62 g/mol
LogP16.23
Rot. Bonds7

About 2-(4-cyclohexylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-(4-cyclohexylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139740207) has the molecular formula C53H34BF24NO and a molecular weight of 1167.62 g/mol. Its IUPAC name is 2-(4-cyclohexylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-(4-cyclohexylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139740207
Molecular FormulaC53H34BF24NO
Molecular Weight1167.62 g/mol
Exact Mass1167.24
IUPAC Name2-(4-cyclohexylphenoxy)isoquinolin-2-ium;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.c1ccc2c[n+](Oc3ccc(C4CCCCC4)cc3)ccc2c1
InChIInChI=1S/C32H12BF24.C21H22NO/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;1-2-6-17(7-3-1)19-10-12-21(13-11-19)23-22-15-14-18-8-4-5-9-20(18)16-22/h1-12H;4-5,8-17H,1-3,6-7H2/q-1;+1
InChIKeyQBDLPIWERCZYFM-UHFFFAOYSA-N
XLogP16.23
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.62
LogP ≤ 516.23
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-(4-cyclohexylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-(4-cyclohexylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139740207) is 2-(4-cyclohexylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-(4-cyclohexylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-(4-cyclohexylphenoxy)isoquinolin-2-ium;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.c1ccc2c[n+](Oc3ccc(C4CCCCC4)cc3)ccc2c1.
What is the InChIKey of 2-(4-cyclohexylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is QBDLPIWERCZYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C21H22NO/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;1-2-6-17(7-3-1)19-10-12-21(13-11-19)23-22-15-14-18-8-4-5-9-20(18)16-22/h1-12H;4-5,8-17H,1-3,6-7H2/q-1;+1.
What are the key properties of 2-(4-cyclohexylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-(4-cyclohexylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1167.62 g/mol, XLogP of 16.23, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139740207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).