9H-fluoren-9-yl 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C49H19BF20N2O2 — CID 139738283

About 9H-fluoren-9-yl 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

9H-fluoren-9-yl 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139738283) has the molecular formula C49H19BF20N2O2 and a molecular weight of 1058.47 g/mol. Its IUPAC name is 9H-fluoren-9-yl 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 9H-fluoren-9-yl 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139738283
• Molecular Formula: C49H19BF20N2O2
• Molecular Weight: 1058.47 g/mol
• Exact Mass: 1058.12
• IUPAC Name: 9H-fluoren-9-yl 1-benzylpyrazin-1-ium-2-carboxylate;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(OC1c2ccccc2-c2ccccc21)c1cncc[n+]1Cc1ccccc1
• InChI: InChI=1S/C25H19N2O2.C24BF20/c28-25(23-16-26-14-15-27(23)17-18-8-2-1-3-9-18)29-24-21-12-6-4-10-19(21)20-11-5-7-13-22(20)24;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/h1-16,24H,17H2;/q+1;-1
• InChIKey: NDSKKCWJZKPGDM-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 43.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.47
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 9H-fluoren-9-yl 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 9H-fluoren-9-yl 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139738283) is 9H-fluoren-9-yl 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 9H-fluoren-9-yl 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 9H-fluoren-9-yl 1-benzylpyrazin-1-ium-2-carboxylate;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(OC1c2ccccc2-c2ccccc21)c1cncc[n+]1Cc1ccccc1.

What is the InChIKey of 9H-fluoren-9-yl 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is NDSKKCWJZKPGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N2O2.C24BF20/c28-25(23-16-26-14-15-27(23)17-18-8-2-1-3-9-18)29-24-21-12-6-4-10-19(21)20-11-5-7-13-22(20)24;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/h1-16,24H,17H2;/q+1;-1.

What are the key properties of 9H-fluoren-9-yl 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

9H-fluoren-9-yl 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1058.47 g/mol, XLogP of 10.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-yl 1-benzylpyrazin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139738283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).