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

C42H13BBr3F20N — CID 11434769

IUPACtetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-bromophenyl)azanium
SMILESBrc1ccc([NH+](c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.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.C18H12Br3N/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;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h;1-12H/q-1;/p+1
InChIKeyZGNZUYMNWJQKBU-UHFFFAOYSA-O
MW1162.06 g/mol
LogP12.00
Rot. Bonds7

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

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-bromophenyl)azanium (PubChem CID 11434769) has the molecular formula C42H13BBr3F20N and a molecular weight of 1162.06 g/mol. Its IUPAC name is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-bromophenyl)azanium.

Molecular Properties

Compound Nametetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-bromophenyl)azanium
PubChem CID11434769
Molecular FormulaC42H13BBr3F20N
Molecular Weight1162.06 g/mol
Exact Mass1158.84
IUPAC Nametetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-bromophenyl)azanium
SMILESBrc1ccc([NH+](c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.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.C18H12Br3N/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;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h;1-12H/q-1;/p+1
InChIKeyZGNZUYMNWJQKBU-UHFFFAOYSA-O
XLogP12.00
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.06
LogP ≤ 512.00
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 tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-bromophenyl)azanium?
The IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-bromophenyl)azanium (CID 11434769) is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-bromophenyl)azanium.
What is the SMILES notation for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-bromophenyl)azanium?
The canonical SMILES for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-bromophenyl)azanium is Brc1ccc([NH+](c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.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 tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-bromophenyl)azanium?
The InChIKey is ZGNZUYMNWJQKBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C18H12Br3N/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;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h;1-12H/q-1;/p+1.
What are the key properties of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-bromophenyl)azanium?
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-bromophenyl)azanium has a molecular weight of 1162.06 g/mol, XLogP of 12.00, 7 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(4-bromophenyl)azanium is sourced from PubChem (CID 11434769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).