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

C43H22BF24NO2 — CID 139732315

IUPAC4-pyridin-1-ium-1-yloxyphenol;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.Oc1ccc(O[n+]2ccccc2)cc1
InChIInChI=1S/C32H12BF24.C11H9NO2/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;13-10-4-6-11(7-5-10)14-12-8-2-1-3-9-12/h1-12H;1-9H/q-1;/p+1
InChIKeyKEKWKIZNSNIQMN-UHFFFAOYSA-O
MW1051.42 g/mol
LogP12.74
Rot. Bonds6

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

4-pyridin-1-ium-1-yloxyphenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139732315) has the molecular formula C43H22BF24NO2 and a molecular weight of 1051.42 g/mol. Its IUPAC name is 4-pyridin-1-ium-1-yloxyphenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name4-pyridin-1-ium-1-yloxyphenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139732315
Molecular FormulaC43H22BF24NO2
Molecular Weight1051.42 g/mol
Exact Mass1051.14
IUPAC Name4-pyridin-1-ium-1-yloxyphenol;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.Oc1ccc(O[n+]2ccccc2)cc1
InChIInChI=1S/C32H12BF24.C11H9NO2/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;13-10-4-6-11(7-5-10)14-12-8-2-1-3-9-12/h1-12H;1-9H/q-1;/p+1
InChIKeyKEKWKIZNSNIQMN-UHFFFAOYSA-O
XLogP12.74
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.42
LogP ≤ 512.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-pyridin-1-ium-1-yloxyphenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 4-pyridin-1-ium-1-yloxyphenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139732315) is 4-pyridin-1-ium-1-yloxyphenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 4-pyridin-1-ium-1-yloxyphenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 4-pyridin-1-ium-1-yloxyphenol;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.Oc1ccc(O[n+]2ccccc2)cc1.
What is the InChIKey of 4-pyridin-1-ium-1-yloxyphenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is KEKWKIZNSNIQMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C11H9NO2/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;13-10-4-6-11(7-5-10)14-12-8-2-1-3-9-12/h1-12H;1-9H/q-1;/p+1.
What are the key properties of 4-pyridin-1-ium-1-yloxyphenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
4-pyridin-1-ium-1-yloxyphenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1051.42 g/mol, XLogP of 12.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-1-ium-1-yloxyphenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139732315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).