aluminum tris((4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)

C72H15AlB3F45O3 — CID 139844882

About aluminum tris((4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)

aluminum tris((4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide) (PubChem CID 139844882) has the molecular formula C72H15AlB3F45O3 and a molecular weight of 1842.24 g/mol. Its IUPAC name is aluminum tris((4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide).

Molecular Properties

• Compound Name: aluminum tris((4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)
• PubChem CID: 139844882
• Molecular Formula: C72H15AlB3F45O3
• Molecular Weight: 1842.24 g/mol
• Exact Mass: 1842.04
• IUPAC Name: aluminum tris((4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)
• SMILES: Oc1ccc([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.Oc1ccc([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.Oc1ccc([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.[Al+3]
• InChI: InChI=1S/3C24H5BF15O.Al/c3*26-10-7(11(27)17(33)22(38)16(10)32)25(5-1-3-6(41)4-2-5,8-12(28)18(34)23(39)19(35)13(8)29)9-14(30)20(36)24(40)21(37)15(9)31;/h3*1-4,41H;/q3*-1;+3
• InChIKey: OQNIJSHYFKQUCH-UHFFFAOYSA-N
• XLogP: 14.19
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1842.24
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

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

The IUPAC name of aluminum tris((4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide) (CID 139844882) is aluminum tris((4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide).

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

The canonical SMILES for aluminum tris((4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide) is Oc1ccc([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.Oc1ccc([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.Oc1ccc([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.[Al+3].

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

The InChIKey is OQNIJSHYFKQUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H5BF15O.Al/c3*26-10-7(11(27)17(33)22(38)16(10)32)25(5-1-3-6(41)4-2-5,8-12(28)18(34)23(39)19(35)13(8)29)9-14(30)20(36)24(40)21(37)15(9)31;/h3*1-4,41H;/q3*-1;+3.

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

aluminum tris((4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide) has a molecular weight of 1842.24 g/mol, XLogP of 14.19, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for aluminum tris((4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide) is sourced from PubChem (CID 139844882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).