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

C45H34BF24NO — CID 139731955

IUPAC1-octoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCO[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.C13H22NO/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;1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14/h1-12H;7-9,11-12H,2-6,10,13H2,1H3/q-1;+1
InChIKeyJNNJZHYWSKZTTQ-UHFFFAOYSA-N
MW1071.54 g/mol
LogP13.98
Rot. Bonds12

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

1-octoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731955) has the molecular formula C45H34BF24NO and a molecular weight of 1071.54 g/mol. Its IUPAC name is 1-octoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-octoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139731955
Molecular FormulaC45H34BF24NO
Molecular Weight1071.54 g/mol
Exact Mass1071.24
IUPAC Name1-octoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCO[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.C13H22NO/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;1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14/h1-12H;7-9,11-12H,2-6,10,13H2,1H3/q-1;+1
InChIKeyJNNJZHYWSKZTTQ-UHFFFAOYSA-N
XLogP13.98
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.54
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-octoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-octoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731955) is 1-octoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-octoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-octoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCO[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-octoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is JNNJZHYWSKZTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C13H22NO/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;1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14/h1-12H;7-9,11-12H,2-6,10,13H2,1H3/q-1;+1.
What are the key properties of 1-octoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-octoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1071.54 g/mol, XLogP of 13.98, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).