1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C37H11BBrF20NO — CID 139731042

IUPAC1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;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.O=C(C[n+]1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C24BF20.C13H11BrNO/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;14-12-6-4-11(5-7-12)13(16)10-15-8-2-1-3-9-15/h;1-9H,10H2/q-1;+1
InChIKeyYJCDCFAZOVIVJV-UHFFFAOYSA-N
MW956.18 g/mol
LogP8.47
Rot. Bonds7

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

1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139731042) has the molecular formula C37H11BBrF20NO and a molecular weight of 956.18 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139731042
Molecular FormulaC37H11BBrF20NO
Molecular Weight956.18 g/mol
Exact Mass954.98
IUPAC Name1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;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.O=C(C[n+]1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C24BF20.C13H11BrNO/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;14-12-6-4-11(5-7-12)13(16)10-15-8-2-1-3-9-15/h;1-9H,10H2/q-1;+1
InChIKeyYJCDCFAZOVIVJV-UHFFFAOYSA-N
XLogP8.47
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.18
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139731042) is 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;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.O=C(C[n+]1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is YJCDCFAZOVIVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C13H11BrNO/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;14-12-6-4-11(5-7-12)13(16)10-15-8-2-1-3-9-15/h;1-9H,10H2/q-1;+1.
What are the key properties of 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 956.18 g/mol, XLogP of 8.47, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139731042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).