1-(4-cyclohexylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C49H32BF24NO — CID 139731443

IUPAC1-(4-cyclohexylphenoxy)pyridin-1-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.c1cc[n+](Oc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H12BF24.C17H20NO/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;1-3-7-15(8-4-1)16-9-11-17(12-10-16)19-18-13-5-2-6-14-18/h1-12H;2,5-6,9-15H,1,3-4,7-8H2/q-1;+1
InChIKeyHBLNJISZPBLXEA-UHFFFAOYSA-N
MW1117.56 g/mol
LogP15.08
Rot. Bonds7

About 1-(4-cyclohexylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-(4-cyclohexylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731443) has the molecular formula C49H32BF24NO and a molecular weight of 1117.56 g/mol. Its IUPAC name is 1-(4-cyclohexylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-(4-cyclohexylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139731443
Molecular FormulaC49H32BF24NO
Molecular Weight1117.56 g/mol
Exact Mass1117.22
IUPAC Name1-(4-cyclohexylphenoxy)pyridin-1-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.c1cc[n+](Oc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H12BF24.C17H20NO/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;1-3-7-15(8-4-1)16-9-11-17(12-10-16)19-18-13-5-2-6-14-18/h1-12H;2,5-6,9-15H,1,3-4,7-8H2/q-1;+1
InChIKeyHBLNJISZPBLXEA-UHFFFAOYSA-N
XLogP15.08
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.56
LogP ≤ 515.08
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 1-(4-cyclohexylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-(4-cyclohexylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731443) is 1-(4-cyclohexylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-(4-cyclohexylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-(4-cyclohexylphenoxy)pyridin-1-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.c1cc[n+](Oc2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 1-(4-cyclohexylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is HBLNJISZPBLXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C17H20NO/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;1-3-7-15(8-4-1)16-9-11-17(12-10-16)19-18-13-5-2-6-14-18/h1-12H;2,5-6,9-15H,1,3-4,7-8H2/q-1;+1.
What are the key properties of 1-(4-cyclohexylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-(4-cyclohexylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1117.56 g/mol, XLogP of 15.08, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).