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

C44H24BF24NO — CID 139731378

IUPAC3-(pyridin-1-ium-1-ylmethyl)phenol;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.Oc1cccc(C[n+]2ccccc2)c1
InChIInChI=1S/C32H12BF24.C12H11NO/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;14-12-6-4-5-11(9-12)10-13-7-2-1-3-8-13/h1-12H;1-9H,10H2/q-1;/p+1
InChIKeyUSHQXGAMSKMTLY-UHFFFAOYSA-O
MW1049.45 g/mol
LogP12.94
Rot. Bonds6

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

3-(pyridin-1-ium-1-ylmethyl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731378) has the molecular formula C44H24BF24NO and a molecular weight of 1049.45 g/mol. Its IUPAC name is 3-(pyridin-1-ium-1-ylmethyl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name3-(pyridin-1-ium-1-ylmethyl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139731378
Molecular FormulaC44H24BF24NO
Molecular Weight1049.45 g/mol
Exact Mass1049.16
IUPAC Name3-(pyridin-1-ium-1-ylmethyl)phenol;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.Oc1cccc(C[n+]2ccccc2)c1
InChIInChI=1S/C32H12BF24.C12H11NO/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;14-12-6-4-5-11(9-12)10-13-7-2-1-3-8-13/h1-12H;1-9H,10H2/q-1;/p+1
InChIKeyUSHQXGAMSKMTLY-UHFFFAOYSA-O
XLogP12.94
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.45
LogP ≤ 512.94
H-Bond Donors ≤ 51
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 3-(pyridin-1-ium-1-ylmethyl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 3-(pyridin-1-ium-1-ylmethyl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731378) is 3-(pyridin-1-ium-1-ylmethyl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 3-(pyridin-1-ium-1-ylmethyl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 3-(pyridin-1-ium-1-ylmethyl)phenol;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.Oc1cccc(C[n+]2ccccc2)c1.
What is the InChIKey of 3-(pyridin-1-ium-1-ylmethyl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is USHQXGAMSKMTLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C12H11NO/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;14-12-6-4-5-11(9-12)10-13-7-2-1-3-8-13/h1-12H;1-9H,10H2/q-1;/p+1.
What are the key properties of 3-(pyridin-1-ium-1-ylmethyl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
3-(pyridin-1-ium-1-ylmethyl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1049.45 g/mol, XLogP of 12.94, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-1-ium-1-ylmethyl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).