2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C38H10BF20N3 — CID 139739259

IUPAC2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.N#CC(C#N)=CC[n+]1ccc2ccccc2c1
InChIInChI=1S/C24BF20.C14H10N3/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;15-9-12(10-16)5-7-17-8-6-13-3-1-2-4-14(13)11-17/h;1-6,8,11H,7H2/q-1;+1
InChIKeyBBNBQXYJUTZNMF-UHFFFAOYSA-N
MW899.29 g/mol
LogP7.95
Rot. Bonds6

About 2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139739259) has the molecular formula C38H10BF20N3 and a molecular weight of 899.29 g/mol. Its IUPAC name is 2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139739259
Molecular FormulaC38H10BF20N3
Molecular Weight899.29 g/mol
Exact Mass899.06
IUPAC Name2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.N#CC(C#N)=CC[n+]1ccc2ccccc2c1
InChIInChI=1S/C24BF20.C14H10N3/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;15-9-12(10-16)5-7-17-8-6-13-3-1-2-4-14(13)11-17/h;1-6,8,11H,7H2/q-1;+1
InChIKeyBBNBQXYJUTZNMF-UHFFFAOYSA-N
XLogP7.95
TPSA51.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.29
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of 2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139739259) is 2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for 2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for 2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.N#CC(C#N)=CC[n+]1ccc2ccccc2c1.
What is the InChIKey of 2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is BBNBQXYJUTZNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C14H10N3/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;15-9-12(10-16)5-7-17-8-6-13-3-1-2-4-14(13)11-17/h;1-6,8,11H,7H2/q-1;+1.
What are the key properties of 2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 899.29 g/mol, XLogP of 7.95, 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(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139739259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).