benzyl(diethyl)azanium;tetrakis(2,3,4,5-tetrafluoro-6-methoxyphenyl)boranuide

C39H30BF16NO4 — CID 87935462

About benzyl(diethyl)azanium;tetrakis(2,3,4,5-tetrafluoro-6-methoxyphenyl)boranuide

benzyl(diethyl)azanium;tetrakis(2,3,4,5-tetrafluoro-6-methoxyphenyl)boranuide (PubChem CID 87935462) has the molecular formula C39H30BF16NO4 and a molecular weight of 891.45 g/mol. Its IUPAC name is benzyl(diethyl)azanium;tetrakis(2,3,4,5-tetrafluoro-6-methoxyphenyl)boranuide.

Molecular Properties

• Compound Name: benzyl(diethyl)azanium;tetrakis(2,3,4,5-tetrafluoro-6-methoxyphenyl)boranuide
• PubChem CID: 87935462
• Molecular Formula: C39H30BF16NO4
• Molecular Weight: 891.45 g/mol
• Exact Mass: 891.20
• IUPAC Name: benzyl(diethyl)azanium;tetrakis(2,3,4,5-tetrafluoro-6-methoxyphenyl)boranuide
• SMILES: CC[NH+](CC)Cc1ccccc1.COc1c(F)c(F)c(F)c(F)c1[B-](c1c(F)c(F)c(F)c(F)c1OC)(c1c(F)c(F)c(F)c(F)c1OC)c1c(F)c(F)c(F)c(F)c1OC
• InChI: InChI=1S/C28H12BF16O4.C11H17N/c1-46-25-5(9(30)13(34)17(38)21(25)42)29(6-10(31)14(35)18(39)22(43)26(6)47-2,7-11(32)15(36)19(40)23(44)27(7)48-3)8-12(33)16(37)20(41)24(45)28(8)49-4;1-3-12(4-2)10-11-8-6-5-7-9-11/h1-4H3;5-9H,3-4,10H2,1-2H3/q-1;/p+1
• InChIKey: HFMOMHUGZKVALA-UHFFFAOYSA-O
• XLogP: 6.44
• TPSA: 41.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.45
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of benzyl(diethyl)azanium;tetrakis(2,3,4,5-tetrafluoro-6-methoxyphenyl)boranuide?

The IUPAC name of benzyl(diethyl)azanium;tetrakis(2,3,4,5-tetrafluoro-6-methoxyphenyl)boranuide (CID 87935462) is benzyl(diethyl)azanium;tetrakis(2,3,4,5-tetrafluoro-6-methoxyphenyl)boranuide.

What is the SMILES notation for benzyl(diethyl)azanium;tetrakis(2,3,4,5-tetrafluoro-6-methoxyphenyl)boranuide?

The canonical SMILES for benzyl(diethyl)azanium;tetrakis(2,3,4,5-tetrafluoro-6-methoxyphenyl)boranuide is CC[NH+](CC)Cc1ccccc1.COc1c(F)c(F)c(F)c(F)c1[B-](c1c(F)c(F)c(F)c(F)c1OC)(c1c(F)c(F)c(F)c(F)c1OC)c1c(F)c(F)c(F)c(F)c1OC.

What is the InChIKey of benzyl(diethyl)azanium;tetrakis(2,3,4,5-tetrafluoro-6-methoxyphenyl)boranuide?

The InChIKey is HFMOMHUGZKVALA-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H12BF16O4.C11H17N/c1-46-25-5(9(30)13(34)17(38)21(25)42)29(6-10(31)14(35)18(39)22(43)26(6)47-2,7-11(32)15(36)19(40)23(44)27(7)48-3)8-12(33)16(37)20(41)24(45)28(8)49-4;1-3-12(4-2)10-11-8-6-5-7-9-11/h1-4H3;5-9H,3-4,10H2,1-2H3/q-1;/p+1.

What are the key properties of benzyl(diethyl)azanium;tetrakis(2,3,4,5-tetrafluoro-6-methoxyphenyl)boranuide?

benzyl(diethyl)azanium;tetrakis(2,3,4,5-tetrafluoro-6-methoxyphenyl)boranuide has a molecular weight of 891.45 g/mol, XLogP of 6.44, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl(diethyl)azanium;tetrakis(2,3,4,5-tetrafluoro-6-methoxyphenyl)boranuide is sourced from PubChem (CID 87935462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).