10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C43H12BF20N3O — CID 139738012

About 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139738012) has the molecular formula C43H12BF20N3O and a molecular weight of 977.36 g/mol. Its IUPAC name is 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139738012
• Molecular Formula: C43H12BF20N3O
• Molecular Weight: 977.36 g/mol
• Exact Mass: 977.08
• IUPAC Name: 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile;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.N#Cc1c2ccccc2c(O[n+]2ccncc2)c2ccccc12
• InChI: InChI=1S/C24BF20.C19H12N3O/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;20-13-18-14-5-1-3-7-16(14)19(17-8-4-2-6-15(17)18)23-22-11-9-21-10-12-22/h;1-12H/q-1;+1
• InChIKey: DELYPXOPHZARBT-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 49.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.36
LogP ≤ 5	9.24
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139738012) is 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile;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.N#Cc1c2ccccc2c(O[n+]2ccncc2)c2ccccc12.

What is the InChIKey of 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is DELYPXOPHZARBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C19H12N3O/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;20-13-18-14-5-1-3-7-16(14)19(17-8-4-2-6-15(17)18)23-22-11-9-21-10-12-22/h;1-12H/q-1;+1.

What are the key properties of 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 977.36 g/mol, XLogP of 9.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139738012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).