1-(8-nitrooctoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C45H33BF24N2O3 — CID 139731356

IUPAC1-(8-nitrooctoxy)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.O=[N+]([O-])CCCCCCCCO[n+]1ccccc1
InChIInChI=1S/C32H12BF24.C13H21N2O3/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;16-15(17)12-8-3-1-2-4-9-13-18-14-10-6-5-7-11-14/h1-12H;5-7,10-11H,1-4,8-9,12-13H2/q-1;+1
InChIKeyIRXQKDYOTAUSJL-UHFFFAOYSA-N
MW1116.53 g/mol
LogP13.23
Rot. Bonds14

About 1-(8-nitrooctoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-(8-nitrooctoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731356) has the molecular formula C45H33BF24N2O3 and a molecular weight of 1116.53 g/mol. Its IUPAC name is 1-(8-nitrooctoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-(8-nitrooctoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139731356
Molecular FormulaC45H33BF24N2O3
Molecular Weight1116.53 g/mol
Exact Mass1116.22
IUPAC Name1-(8-nitrooctoxy)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.O=[N+]([O-])CCCCCCCCO[n+]1ccccc1
InChIInChI=1S/C32H12BF24.C13H21N2O3/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;16-15(17)12-8-3-1-2-4-9-13-18-14-10-6-5-7-11-14/h1-12H;5-7,10-11H,1-4,8-9,12-13H2/q-1;+1
InChIKeyIRXQKDYOTAUSJL-UHFFFAOYSA-N
XLogP13.23
TPSA56.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.53
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(8-nitrooctoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-(8-nitrooctoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731356) is 1-(8-nitrooctoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-(8-nitrooctoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-(8-nitrooctoxy)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.O=[N+]([O-])CCCCCCCCO[n+]1ccccc1.
What is the InChIKey of 1-(8-nitrooctoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is IRXQKDYOTAUSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C13H21N2O3/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;16-15(17)12-8-3-1-2-4-9-13-18-14-10-6-5-7-11-14/h1-12H;5-7,10-11H,1-4,8-9,12-13H2/q-1;+1.
What are the key properties of 1-(8-nitrooctoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-(8-nitrooctoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1116.53 g/mol, XLogP of 13.23, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-nitrooctoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).