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

C43H21BBrF24NO — CID 139731445

IUPAC1-(4-bromophenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESBrc1ccc(O[n+]2ccccc2)cc1.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.C11H9BrNO/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;12-10-4-6-11(7-5-10)14-13-8-2-1-3-9-13/h1-12H;1-9H/q-1;+1
InChIKeyCIECDTSALDEOIC-UHFFFAOYSA-N
MW1114.31 g/mol
LogP13.79
Rot. Bonds6

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

1-(4-bromophenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731445) has the molecular formula C43H21BBrF24NO and a molecular weight of 1114.31 g/mol. Its IUPAC name is 1-(4-bromophenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-(4-bromophenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139731445
Molecular FormulaC43H21BBrF24NO
Molecular Weight1114.31 g/mol
Exact Mass1113.05
IUPAC Name1-(4-bromophenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESBrc1ccc(O[n+]2ccccc2)cc1.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.C11H9BrNO/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;12-10-4-6-11(7-5-10)14-13-8-2-1-3-9-13/h1-12H;1-9H/q-1;+1
InChIKeyCIECDTSALDEOIC-UHFFFAOYSA-N
XLogP13.79
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.31
LogP ≤ 513.79
H-Bond Donors ≤ 50
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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Related Compounds

1-Naphthalen-2-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730794
1-(2-Fluorophenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730853
2-Pyridin-1-ium-1-yloxybenzenethiol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731095
1-Phenoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731123
1-(3-Azidophenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731344
3-(Pyridin-1-ium-1-ylmethyl)phenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731378
1-(4-Propan-2-ylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731384
1-(4-Phenylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731388
1-(4-Cyclohexylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731443
1-Azulen-2-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731536
1-(2-Methylphenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731548
1-(3-Chlorophenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731582

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-(4-bromophenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731445) is 1-(4-bromophenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-(4-bromophenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-(4-bromophenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Brc1ccc(O[n+]2ccccc2)cc1.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-(4-bromophenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is CIECDTSALDEOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C11H9BrNO/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;12-10-4-6-11(7-5-10)14-13-8-2-1-3-9-13/h1-12H;1-9H/q-1;+1.
What are the key properties of 1-(4-bromophenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-(4-bromophenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1114.31 g/mol, XLogP of 13.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).