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

C42H25BF24N2O — CID 139731370

IUPAC5-pyridin-1-ium-1-yloxypentanenitrile;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.N#CCCCCO[n+]1ccccc1
InChIInChI=1S/C32H12BF24.C10H13N2O/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;11-7-3-1-6-10-13-12-8-4-2-5-9-12/h1-12H;2,4-5,8-9H,1,3,6,10H2/q-1;+1
InChIKeyLRIUSNJJXXYLAB-UHFFFAOYSA-N
MW1040.44 g/mol
LogP12.31
Rot. Bonds9

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

5-pyridin-1-ium-1-yloxypentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731370) has the molecular formula C42H25BF24N2O and a molecular weight of 1040.44 g/mol. Its IUPAC name is 5-pyridin-1-ium-1-yloxypentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name5-pyridin-1-ium-1-yloxypentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139731370
Molecular FormulaC42H25BF24N2O
Molecular Weight1040.44 g/mol
Exact Mass1040.17
IUPAC Name5-pyridin-1-ium-1-yloxypentanenitrile;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.N#CCCCCO[n+]1ccccc1
InChIInChI=1S/C32H12BF24.C10H13N2O/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;11-7-3-1-6-10-13-12-8-4-2-5-9-12/h1-12H;2,4-5,8-9H,1,3,6,10H2/q-1;+1
InChIKeyLRIUSNJJXXYLAB-UHFFFAOYSA-N
XLogP12.31
TPSA36.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.44
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-pyridin-1-ium-1-yloxypentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 5-pyridin-1-ium-1-yloxypentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731370) is 5-pyridin-1-ium-1-yloxypentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 5-pyridin-1-ium-1-yloxypentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 5-pyridin-1-ium-1-yloxypentanenitrile;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.N#CCCCCO[n+]1ccccc1.
What is the InChIKey of 5-pyridin-1-ium-1-yloxypentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is LRIUSNJJXXYLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C10H13N2O/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;11-7-3-1-6-10-13-12-8-4-2-5-9-12/h1-12H;2,4-5,8-9H,1,3,6,10H2/q-1;+1.
What are the key properties of 5-pyridin-1-ium-1-yloxypentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
5-pyridin-1-ium-1-yloxypentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1040.44 g/mol, XLogP of 12.31, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-1-ium-1-yloxypentanenitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).