nitromethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C47H25BF24N2O5 — CID 139731022

IUPACnitromethyl 1-phenacylpyridin-1-ium-4-carboxylate;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.O=C(C[n+]1ccc(C(=O)OC[N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C32H12BF24.C15H13N2O5/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;18-14(12-4-2-1-3-5-12)10-16-8-6-13(7-9-16)15(19)22-11-17(20)21/h1-12H;1-9H,10-11H2/q-1;+1
InChIKeyFBLCQFPKWNWCIW-UHFFFAOYSA-N
MW1164.49 g/mol
LogP12.46
Rot. Bonds10

About nitromethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

nitromethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731022) has the molecular formula C47H25BF24N2O5 and a molecular weight of 1164.49 g/mol. Its IUPAC name is nitromethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namenitromethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139731022
Molecular FormulaC47H25BF24N2O5
Molecular Weight1164.49 g/mol
Exact Mass1164.15
IUPAC Namenitromethyl 1-phenacylpyridin-1-ium-4-carboxylate;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.O=C(C[n+]1ccc(C(=O)OC[N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C32H12BF24.C15H13N2O5/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;18-14(12-4-2-1-3-5-12)10-16-8-6-13(7-9-16)15(19)22-11-17(20)21/h1-12H;1-9H,10-11H2/q-1;+1
InChIKeyFBLCQFPKWNWCIW-UHFFFAOYSA-N
XLogP12.46
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001164.49
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nitromethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of nitromethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731022) is nitromethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for nitromethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for nitromethyl 1-phenacylpyridin-1-ium-4-carboxylate;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.O=C(C[n+]1ccc(C(=O)OC[N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of nitromethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is FBLCQFPKWNWCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C15H13N2O5/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;18-14(12-4-2-1-3-5-12)10-16-8-6-13(7-9-16)15(19)22-11-17(20)21/h1-12H;1-9H,10-11H2/q-1;+1.
What are the key properties of nitromethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
nitromethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1164.49 g/mol, XLogP of 12.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitromethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).