(4-bromophenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C30H7BBrF20N — CID 23352830

IUPAC(4-bromophenyl)azanium;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.[NH3+]c1ccc(Br)cc1
InChIInChI=1S/C24BF20.C6H6BrN/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;7-5-1-3-6(8)4-2-5/h;1-4H,8H2/q-1;/p+1
InChIKeyQVTZMDKXFYVKTH-UHFFFAOYSA-O
MW852.07 g/mol
LogP7.17
Rot. Bonds4

About (4-bromophenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

(4-bromophenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 23352830) has the molecular formula C30H7BBrF20N and a molecular weight of 852.07 g/mol. Its IUPAC name is (4-bromophenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name(4-bromophenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID23352830
Molecular FormulaC30H7BBrF20N
Molecular Weight852.07 g/mol
Exact Mass850.95
IUPAC Name(4-bromophenyl)azanium;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.[NH3+]c1ccc(Br)cc1
InChIInChI=1S/C24BF20.C6H6BrN/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;7-5-1-3-6(8)4-2-5/h;1-4H,8H2/q-1;/p+1
InChIKeyQVTZMDKXFYVKTH-UHFFFAOYSA-O
XLogP7.17
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.07
LogP ≤ 57.17
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'}

Analyze (4-bromophenyl)azanium;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 (4-bromophenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of (4-bromophenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 23352830) is (4-bromophenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for (4-bromophenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for (4-bromophenyl)azanium;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.[NH3+]c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is QVTZMDKXFYVKTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C6H6BrN/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;7-5-1-3-6(8)4-2-5/h;1-4H,8H2/q-1;/p+1.
What are the key properties of (4-bromophenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
(4-bromophenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 852.07 g/mol, XLogP of 7.17, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 23352830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).