1-methylpyrrolidin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C29H12BF20N — CID 87216249

IUPAC1-methylpyrrolidin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC[NH+]1CCCC1.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
InChIInChI=1S/C24BF20.C5H11N/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;1-6-4-2-3-5-6/h;2-5H2,1H3/q-1;/p+1
InChIKeyMNJRVUATHXRPEJ-UHFFFAOYSA-O
MW765.19 g/mol
LogP5.14
Rot. Bonds4

About 1-methylpyrrolidin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-methylpyrrolidin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 87216249) has the molecular formula C29H12BF20N and a molecular weight of 765.19 g/mol. Its IUPAC name is 1-methylpyrrolidin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name1-methylpyrrolidin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID87216249
Molecular FormulaC29H12BF20N
Molecular Weight765.19 g/mol
Exact Mass765.07
IUPAC Name1-methylpyrrolidin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC[NH+]1CCCC1.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
InChIInChI=1S/C24BF20.C5H11N/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;1-6-4-2-3-5-6/h;2-5H2,1H3/q-1;/p+1
InChIKeyMNJRVUATHXRPEJ-UHFFFAOYSA-O
XLogP5.14
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.19
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylpyrrolidin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of 1-methylpyrrolidin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 87216249) is 1-methylpyrrolidin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for 1-methylpyrrolidin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for 1-methylpyrrolidin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is C[NH+]1CCCC1.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 1-methylpyrrolidin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is MNJRVUATHXRPEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C5H11N/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;1-6-4-2-3-5-6/h;2-5H2,1H3/q-1;/p+1.
What are the key properties of 1-methylpyrrolidin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
1-methylpyrrolidin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 765.19 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrolidin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 87216249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).