2-[2-(4-hydroxybut-1-enyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C45H20BF20NO2 — CID 139741932

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

2-[2-(4-hydroxybut-1-enyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139741932) has the molecular formula C45H20BF20NO2 and a molecular weight of 997.43 g/mol. Its IUPAC name is 2-[2-(4-hydroxybut-1-enyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-[2-(4-hydroxybut-1-enyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139741932
• Molecular Formula: C45H20BF20NO2
• Molecular Weight: 997.43 g/mol
• Exact Mass: 997.13
• IUPAC Name: 2-[2-(4-hydroxybut-1-enyl)quinolin-1-ium-1-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+]1c(C=CCCO)ccc2ccccc21)c1ccccc1
• InChI: InChI=1S/C24BF20.C21H20NO2/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;23-15-7-6-11-19-14-13-17-8-4-5-12-20(17)22(19)16-21(24)18-9-2-1-3-10-18/h;1-6,8-14,23H,7,15-16H2/q-1;+1
• InChIKey: ZJZLQAXJCLKTMQ-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 41.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.43
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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-[2-(4-hydroxybut-1-enyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-[2-(4-hydroxybut-1-enyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139741932) is 2-[2-(4-hydroxybut-1-enyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 2-[2-(4-hydroxybut-1-enyl)quinolin-1-ium-1-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+]1c(C=CCCO)ccc2ccccc21)c1ccccc1.

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

The InChIKey is ZJZLQAXJCLKTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C21H20NO2/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;23-15-7-6-11-19-14-13-17-8-4-5-12-20(17)22(19)16-21(24)18-9-2-1-3-10-18/h;1-6,8-14,23H,7,15-16H2/q-1;+1.

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

2-[2-(4-hydroxybut-1-enyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 997.43 g/mol, XLogP of 9.25, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-hydroxybut-1-enyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139741932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).