2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C46H22BF24N3 — CID 139739772

IUPAC2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;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#CC(C#N)=CC[n+]1ccc2ccccc2c1
InChIInChI=1S/C32H12BF24.C14H10N3/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;15-9-12(10-16)5-7-17-8-6-13-3-1-2-4-14(13)11-17/h1-12H;1-6,8,11H,7H2/q-1;+1
InChIKeyQKCZRWLZUHXWHK-UHFFFAOYSA-N
MW1083.47 g/mol
LogP13.32
Rot. Bonds6

About 2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139739772) has the molecular formula C46H22BF24N3 and a molecular weight of 1083.47 g/mol. Its IUPAC name is 2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139739772
Molecular FormulaC46H22BF24N3
Molecular Weight1083.47 g/mol
Exact Mass1083.15
IUPAC Name2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;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#CC(C#N)=CC[n+]1ccc2ccccc2c1
InChIInChI=1S/C32H12BF24.C14H10N3/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;15-9-12(10-16)5-7-17-8-6-13-3-1-2-4-14(13)11-17/h1-12H;1-6,8,11H,7H2/q-1;+1
InChIKeyQKCZRWLZUHXWHK-UHFFFAOYSA-N
XLogP13.32
TPSA51.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.47
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139739772) is 2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;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#CC(C#N)=CC[n+]1ccc2ccccc2c1.
What is the InChIKey of 2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is QKCZRWLZUHXWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C14H10N3/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;15-9-12(10-16)5-7-17-8-6-13-3-1-2-4-14(13)11-17/h1-12H;1-6,8,11H,7H2/q-1;+1.
What are the key properties of 2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1083.47 g/mol, XLogP of 13.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139739772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).