2-[1-(4-bromophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C47H17BBrF20NO — CID 139739376

About 2-[1-(4-bromophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-[1-(4-bromophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139739376) has the molecular formula C47H17BBrF20NO and a molecular weight of 1082.33 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-[1-(4-bromophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139739376
• Molecular Formula: C47H17BBrF20NO
• Molecular Weight: 1082.33 g/mol
• Exact Mass: 1081.03
• IUPAC Name: 2-[1-(4-bromophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: 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+]1ccc2ccccc2c1-c1ccc(Br)cc1)c1ccccc1
• InChI: InChI=1S/C24BF20.C23H17BrNO/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;24-20-12-10-19(11-13-20)23-21-9-5-4-6-17(21)14-15-25(23)16-22(26)18-7-2-1-3-8-18/h;1-15H,16H2/q-1;+1
• InChIKey: DWGDBVJZMAPIFC-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 20.95 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1082.33
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-[1-(4-bromophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139739376) is 2-[1-(4-bromophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 2-[1-(4-bromophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 2-[1-(4-bromophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;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+]1ccc2ccccc2c1-c1ccc(Br)cc1)c1ccccc1.

What is the InChIKey of 2-[1-(4-bromophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is DWGDBVJZMAPIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C23H17BrNO/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;24-20-12-10-19(11-13-20)23-21-9-5-4-6-17(21)14-15-25(23)16-22(26)18-7-2-1-3-8-18/h;1-15H,16H2/q-1;+1.

What are the key properties of 2-[1-(4-bromophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

2-[1-(4-bromophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1082.33 g/mol, XLogP of 11.29, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-bromophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139739376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).