(1-benzylpyridin-1-ium-4-yl)-naphthalen-1-ylmethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C47H18BF20NO — CID 139731007

About (1-benzylpyridin-1-ium-4-yl)-naphthalen-1-ylmethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

(1-benzylpyridin-1-ium-4-yl)-naphthalen-1-ylmethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139731007) has the molecular formula C47H18BF20NO and a molecular weight of 1003.44 g/mol. Its IUPAC name is (1-benzylpyridin-1-ium-4-yl)-naphthalen-1-ylmethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: (1-benzylpyridin-1-ium-4-yl)-naphthalen-1-ylmethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139731007
• Molecular Formula: C47H18BF20NO
• Molecular Weight: 1003.44 g/mol
• Exact Mass: 1003.12
• IUPAC Name: (1-benzylpyridin-1-ium-4-yl)-naphthalen-1-ylmethanone;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(c1cc[n+](Cc2ccccc2)cc1)c1cccc2ccccc12
• InChI: InChI=1S/C24BF20.C23H18NO/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;25-23(22-12-6-10-19-9-4-5-11-21(19)22)20-13-15-24(16-14-20)17-18-7-2-1-3-8-18/h;1-16H,17H2/q-1;+1
• InChIKey: WBHWMEVSWAJKMF-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 20.95 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.44
LogP ≤ 5	10.25
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 (1-benzylpyridin-1-ium-4-yl)-naphthalen-1-ylmethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of (1-benzylpyridin-1-ium-4-yl)-naphthalen-1-ylmethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139731007) is (1-benzylpyridin-1-ium-4-yl)-naphthalen-1-ylmethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for (1-benzylpyridin-1-ium-4-yl)-naphthalen-1-ylmethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for (1-benzylpyridin-1-ium-4-yl)-naphthalen-1-ylmethanone;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(c1cc[n+](Cc2ccccc2)cc1)c1cccc2ccccc12.

What is the InChIKey of (1-benzylpyridin-1-ium-4-yl)-naphthalen-1-ylmethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is WBHWMEVSWAJKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C23H18NO/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;25-23(22-12-6-10-19-9-4-5-11-21(19)22)20-13-15-24(16-14-20)17-18-7-2-1-3-8-18/h;1-16H,17H2/q-1;+1.

What are the key properties of (1-benzylpyridin-1-ium-4-yl)-naphthalen-1-ylmethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

(1-benzylpyridin-1-ium-4-yl)-naphthalen-1-ylmethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1003.44 g/mol, XLogP of 10.25, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpyridin-1-ium-4-yl)-naphthalen-1-ylmethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139731007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).