(4-dimethylalumanyloxyphenyl)methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C27H12AlBF15O- — CID 87250875

About (4-dimethylalumanyloxyphenyl)methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide

(4-dimethylalumanyloxyphenyl)methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 87250875) has the molecular formula C27H12AlBF15O- and a molecular weight of 675.16 g/mol. Its IUPAC name is (4-dimethylalumanyloxyphenyl)methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: (4-dimethylalumanyloxyphenyl)methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 87250875
• Molecular Formula: C27H12AlBF15O-
• Molecular Weight: 675.16 g/mol
• Exact Mass: 675.06
• IUPAC Name: (4-dimethylalumanyloxyphenyl)methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: C[Al](C)Oc1ccc(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)cc1
• InChI: InChI=1S/C25H7BF15O.2CH3.Al/c27-11-8(12(28)18(34)23(39)17(11)33)26(5-6-1-3-7(42)4-2-6,9-13(29)19(35)24(40)20(36)14(9)30)10-15(31)21(37)25(41)22(38)16(10)32;;;/h1-4,42H,5H2;2*1H3;/q-1;;;+1/p-1
• InChIKey: SAQYVWLIGGTZPK-UHFFFAOYSA-M
• XLogP: 6.66
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.16
LogP ≤ 5	6.66
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'}

Frequently Asked Questions

What is the IUPAC name of (4-dimethylalumanyloxyphenyl)methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of (4-dimethylalumanyloxyphenyl)methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 87250875) is (4-dimethylalumanyloxyphenyl)methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for (4-dimethylalumanyloxyphenyl)methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for (4-dimethylalumanyloxyphenyl)methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide is C[Al](C)Oc1ccc(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)cc1.

What is the InChIKey of (4-dimethylalumanyloxyphenyl)methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is SAQYVWLIGGTZPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H7BF15O.2CH3.Al/c27-11-8(12(28)18(34)23(39)17(11)33)26(5-6-1-3-7(42)4-2-6,9-13(29)19(35)24(40)20(36)14(9)30)10-15(31)21(37)25(41)22(38)16(10)32;;;/h1-4,42H,5H2;2*1H3;/q-1;;;+1/p-1.

What are the key properties of (4-dimethylalumanyloxyphenyl)methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?

(4-dimethylalumanyloxyphenyl)methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 675.16 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4-dimethylalumanyloxyphenyl)methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 87250875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).