2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C37H14BF20N3 — CID 139731135

About 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139731135) has the molecular formula C37H14BF20N3 and a molecular weight of 891.31 g/mol. Its IUPAC name is 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139731135
• Molecular Formula: C37H14BF20N3
• Molecular Weight: 891.31 g/mol
• Exact Mass: 891.10
• IUPAC Name: 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CC(C)C(C[n+]1ccccc1)=C(C#N)C#N.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
• InChI: InChI=1S/C24BF20.C13H14N3/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;1-11(2)13(12(8-14)9-15)10-16-6-4-3-5-7-16/h;3-7,11H,10H2,1-2H3/q-1;+1
• InChIKey: IPNJMTMIALQHAJ-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 51.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.31
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139731135) is 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)C(C[n+]1ccccc1)=C(C#N)C#N.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.

What is the InChIKey of 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is IPNJMTMIALQHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C13H14N3/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;1-11(2)13(12(8-14)9-15)10-16-6-4-3-5-7-16/h;3-7,11H,10H2,1-2H3/q-1;+1.

What are the key properties of 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 891.31 g/mol, XLogP of 7.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139731135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).