tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium

C56H53BF27NO — CID 139732091

IUPACtetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium
SMILESFC(F)(F)CCCCCCCCCCCCCCCCCCO[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.C24H41F3NO/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;25-24(26,27)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-29-28-21-17-15-18-22-28/h1-12H;15,17-18,21-22H,1-14,16,19-20,23H2/q-1;+1
InChIKeyPVYHNBHVLSKHRS-UHFFFAOYSA-N
MW1279.80 g/mol
LogP18.81
Rot. Bonds23

About tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium

tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium (PubChem CID 139732091) has the molecular formula C56H53BF27NO and a molecular weight of 1279.80 g/mol. Its IUPAC name is tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium.

Molecular Properties

Compound Nametetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium
PubChem CID139732091
Molecular FormulaC56H53BF27NO
Molecular Weight1279.80 g/mol
Exact Mass1279.38
IUPAC Nametetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium
SMILESFC(F)(F)CCCCCCCCCCCCCCCCCCO[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.C24H41F3NO/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;25-24(26,27)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-29-28-21-17-15-18-22-28/h1-12H;15,17-18,21-22H,1-14,16,19-20,23H2/q-1;+1
InChIKeyPVYHNBHVLSKHRS-UHFFFAOYSA-N
XLogP18.81
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001279.80
LogP ≤ 518.81
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 tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium?
The IUPAC name of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium (CID 139732091) is tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium.
What is the SMILES notation for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium?
The canonical SMILES for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium is FC(F)(F)CCCCCCCCCCCCCCCCCCO[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 tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium?
The InChIKey is PVYHNBHVLSKHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C24H41F3NO/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;25-24(26,27)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-29-28-21-17-15-18-22-28/h1-12H;15,17-18,21-22H,1-14,16,19-20,23H2/q-1;+1.
What are the key properties of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium?
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium has a molecular weight of 1279.80 g/mol, XLogP of 18.81, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium is sourced from PubChem (CID 139732091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).