1-naphthalen-2-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C47H24BF24NO — CID 139730794

IUPAC1-naphthalen-2-yloxypyridin-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.c1cc[n+](Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C32H12BF24.C15H12NO/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;1-4-10-16(11-5-1)17-15-9-8-13-6-2-3-7-14(13)12-15/h1-12H;1-12H/q-1;+1
InChIKeyKKMPBXDRSBULKD-UHFFFAOYSA-N
MW1085.48 g/mol
LogP14.18
Rot. Bonds6

About 1-naphthalen-2-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-naphthalen-2-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139730794) has the molecular formula C47H24BF24NO and a molecular weight of 1085.48 g/mol. Its IUPAC name is 1-naphthalen-2-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-naphthalen-2-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139730794
Molecular FormulaC47H24BF24NO
Molecular Weight1085.48 g/mol
Exact Mass1085.16
IUPAC Name1-naphthalen-2-yloxypyridin-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.c1cc[n+](Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C32H12BF24.C15H12NO/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;1-4-10-16(11-5-1)17-15-9-8-13-6-2-3-7-14(13)12-15/h1-12H;1-12H/q-1;+1
InChIKeyKKMPBXDRSBULKD-UHFFFAOYSA-N
XLogP14.18
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.48
LogP ≤ 514.18
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'}

Analyze 1-naphthalen-2-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-naphthalen-2-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139730794) is 1-naphthalen-2-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-naphthalen-2-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-naphthalen-2-yloxypyridin-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.c1cc[n+](Oc2ccc3ccccc3c2)cc1.
What is the InChIKey of 1-naphthalen-2-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is KKMPBXDRSBULKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C15H12NO/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;1-4-10-16(11-5-1)17-15-9-8-13-6-2-3-7-14(13)12-15/h1-12H;1-12H/q-1;+1.
What are the key properties of 1-naphthalen-2-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-naphthalen-2-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1085.48 g/mol, XLogP of 14.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139730794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).