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

C33H8BF20N — CID 22613936

IUPACquinolin-1-ium;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.c1ccc2[nH+]cccc2c1
InChIInChI=1S/C24BF20.C9H7N/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;1-2-6-9-8(4-1)5-3-7-10-9/h;1-7H/q-1;/p+1
InChIKeyJKIYFCZPQVEMGG-UHFFFAOYSA-O
MW809.21 g/mol
LogP7.50
Rot. Bonds4

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

quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 22613936) has the molecular formula C33H8BF20N and a molecular weight of 809.21 g/mol. Its IUPAC name is quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namequinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID22613936
Molecular FormulaC33H8BF20N
Molecular Weight809.21 g/mol
Exact Mass809.04
IUPAC Namequinolin-1-ium;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.c1ccc2[nH+]cccc2c1
InChIInChI=1S/C24BF20.C9H7N/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;1-2-6-9-8(4-1)5-3-7-10-9/h;1-7H/q-1;/p+1
InChIKeyJKIYFCZPQVEMGG-UHFFFAOYSA-O
XLogP7.50
TPSA14.14 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.21
LogP ≤ 57.50
H-Bond Donors ≤ 50
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'}

Analyze quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 22613936) is quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for quinolin-1-ium;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.c1ccc2[nH+]cccc2c1.
What is the InChIKey of quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is JKIYFCZPQVEMGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C9H7N/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;1-2-6-9-8(4-1)5-3-7-10-9/h;1-7H/q-1;/p+1.
What are the key properties of quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 809.21 g/mol, XLogP of 7.50, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 22613936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).