1-(pentacen-6-ylmethyl)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C56H22BF20N — CID 139741649

About 1-(pentacen-6-ylmethyl)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-(pentacen-6-ylmethyl)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139741649) has the molecular formula C56H22BF20N and a molecular weight of 1099.57 g/mol. Its IUPAC name is 1-(pentacen-6-ylmethyl)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-(pentacen-6-ylmethyl)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139741649
• Molecular Formula: C56H22BF20N
• Molecular Weight: 1099.57 g/mol
• Exact Mass: 1099.15
• IUPAC Name: 1-(pentacen-6-ylmethyl)quinolin-1-ium;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.c1ccc2cc3c(C[n+]4cccc5ccccc54)c4cc5ccccc5cc4cc3cc2c1
• InChI: InChI=1S/C32H22N.C24BF20/c1-3-11-25-19-29-27(16-23(25)9-1)18-28-17-24-10-2-4-12-26(24)20-30(28)31(29)21-33-15-7-13-22-8-5-6-14-32(22)33;26-5-1(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/h1-20H,21H2;/q+1;-1
• InChIKey: WROAOWZZOFDSFN-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 3.88 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.57
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(pentacen-6-ylmethyl)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-(pentacen-6-ylmethyl)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139741649) is 1-(pentacen-6-ylmethyl)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 1-(pentacen-6-ylmethyl)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 1-(pentacen-6-ylmethyl)quinolin-1-ium;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.c1ccc2cc3c(C[n+]4cccc5ccccc54)c4cc5ccccc5cc4cc3cc2c1.

What is the InChIKey of 1-(pentacen-6-ylmethyl)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is WROAOWZZOFDSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N.C24BF20/c1-3-11-25-19-29-27(16-23(25)9-1)18-28-17-24-10-2-4-12-26(24)20-30(28)31(29)21-33-15-7-13-22-8-5-6-14-32(22)33;26-5-1(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/h1-20H,21H2;/q+1;-1.

What are the key properties of 1-(pentacen-6-ylmethyl)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

1-(pentacen-6-ylmethyl)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1099.57 g/mol, XLogP of 13.63, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(pentacen-6-ylmethyl)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139741649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).