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

C39H22BF24NO — CID 139732006

IUPAC1-ethoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCO[n+]1ccccc1.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
InChIInChI=1S/C32H12BF24.C7H10NO/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;1-2-9-8-6-4-3-5-7-8/h1-12H;3-7H,2H2,1H3/q-1;+1
InChIKeyQLFQSJNRRBJRGU-UHFFFAOYSA-N
MW987.37 g/mol
LogP11.64
Rot. Bonds6

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

1-ethoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139732006) has the molecular formula C39H22BF24NO and a molecular weight of 987.37 g/mol. Its IUPAC name is 1-ethoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-ethoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139732006
Molecular FormulaC39H22BF24NO
Molecular Weight987.37 g/mol
Exact Mass987.14
IUPAC Name1-ethoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCO[n+]1ccccc1.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
InChIInChI=1S/C32H12BF24.C7H10NO/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;1-2-9-8-6-4-3-5-7-8/h1-12H;3-7H,2H2,1H3/q-1;+1
InChIKeyQLFQSJNRRBJRGU-UHFFFAOYSA-N
XLogP11.64
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.37
LogP ≤ 511.64
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-ethoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-ethoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139732006) is 1-ethoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-ethoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-ethoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCO[n+]1ccccc1.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.
What is the InChIKey of 1-ethoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is QLFQSJNRRBJRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C7H10NO/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;1-2-9-8-6-4-3-5-7-8/h1-12H;3-7H,2H2,1H3/q-1;+1.
What are the key properties of 1-ethoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-ethoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 987.37 g/mol, XLogP of 11.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139732006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).