aluminum;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;dioxido(phenyl)phosphanium

C38H52AlN2O4P — CID 101079258

IUPACaluminum;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;dioxido(phenyl)phosphanium
SMILESCC(C)(C)c1cc(/C=N\CC/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Al+3].[O-][PH+]([O-])c1ccccc1
InChIInChI=1S/C32H48N2O2.C6H6O2P.Al/c1-29(2,3)23-15-21(27(35)25(17-23)31(7,8)9)19-33-13-14-34-20-22-16-24(30(4,5)6)18-26(28(22)36)32(10,11)12;7-9(8)6-4-2-1-3-5-6;/h15-20,35-36H,13-14H2,1-12H3;1-5,9H;/q;-1;+3/p-2/b33-19-,34-20+;;
InChIKeyUVOSYMDGACMNOO-XQOKUIPOSA-L
MW658.80 g/mol
LogP5.26
Rot. Bonds6

About aluminum;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;dioxido(phenyl)phosphanium

aluminum;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;dioxido(phenyl)phosphanium (PubChem CID 101079258) has the molecular formula C38H52AlN2O4P and a molecular weight of 658.80 g/mol. Its IUPAC name is aluminum;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;dioxido(phenyl)phosphanium.

Molecular Properties

Compound Namealuminum;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;dioxido(phenyl)phosphanium
PubChem CID101079258
Molecular FormulaC38H52AlN2O4P
Molecular Weight658.80 g/mol
Exact Mass658.35
IUPAC Namealuminum;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;dioxido(phenyl)phosphanium
SMILESCC(C)(C)c1cc(/C=N\CC/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Al+3].[O-][PH+]([O-])c1ccccc1
InChIInChI=1S/C32H48N2O2.C6H6O2P.Al/c1-29(2,3)23-15-21(27(35)25(17-23)31(7,8)9)19-33-13-14-34-20-22-16-24(30(4,5)6)18-26(28(22)36)32(10,11)12;7-9(8)6-4-2-1-3-5-6;/h15-20,35-36H,13-14H2,1-12H3;1-5,9H;/q;-1;+3/p-2/b33-19-,34-20+;;
InChIKeyUVOSYMDGACMNOO-XQOKUIPOSA-L
XLogP5.26
TPSA116.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze aluminum;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;dioxido(phenyl)phosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of aluminum;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;dioxido(phenyl)phosphanium?
The IUPAC name of aluminum;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;dioxido(phenyl)phosphanium (CID 101079258) is aluminum;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;dioxido(phenyl)phosphanium.
What is the SMILES notation for aluminum;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;dioxido(phenyl)phosphanium?
The canonical SMILES for aluminum;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;dioxido(phenyl)phosphanium is CC(C)(C)c1cc(/C=N\CC/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Al+3].[O-][PH+]([O-])c1ccccc1.
What is the InChIKey of aluminum;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;dioxido(phenyl)phosphanium?
The InChIKey is UVOSYMDGACMNOO-XQOKUIPOSA-L. The full InChI is InChI=1S/C32H48N2O2.C6H6O2P.Al/c1-29(2,3)23-15-21(27(35)25(17-23)31(7,8)9)19-33-13-14-34-20-22-16-24(30(4,5)6)18-26(28(22)36)32(10,11)12;7-9(8)6-4-2-1-3-5-6;/h15-20,35-36H,13-14H2,1-12H3;1-5,9H;/q;-1;+3/p-2/b33-19-,34-20+;;.
What are the key properties of aluminum;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;dioxido(phenyl)phosphanium?
aluminum;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;dioxido(phenyl)phosphanium has a molecular weight of 658.80 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;dioxido(phenyl)phosphanium is sourced from PubChem (CID 101079258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).