aluminum tris(2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide)

C90H132AlO12P3 — CID 157373239

IUPACaluminum tris(2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide)
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)CC2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)CC2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)CC2.[Al+3]
InChIInChI=1S/3C30H45O4P.Al/c3*1-27(2,3)21-15-19-13-14-20-16-22(28(4,5)6)18-24(30(10,11)12)26(20)34-35(31,32)33-25(19)23(17-21)29(7,8)9;/h3*15-18H,13-14H2,1-12H3,(H,31,32);/q;;;+3/p-3
InChIKeyBJZYJEDCPOCCBD-UHFFFAOYSA-K
MW1525.94 g/mol
LogP23.32
Rot. Bonds

About aluminum tris(2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide)

aluminum tris(2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide) (PubChem CID 157373239) has the molecular formula C90H132AlO12P3 and a molecular weight of 1525.94 g/mol. Its IUPAC name is aluminum tris(2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide).

Molecular Properties

Compound Namealuminum tris(2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide)
PubChem CID157373239
Molecular FormulaC90H132AlO12P3
Molecular Weight1525.94 g/mol
Exact Mass1524.87
IUPAC Namealuminum tris(2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide)
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)CC2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)CC2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)CC2.[Al+3]
InChIInChI=1S/3C30H45O4P.Al/c3*1-27(2,3)21-15-19-13-14-20-16-22(28(4,5)6)18-24(30(10,11)12)26(20)34-35(31,32)33-25(19)23(17-21)29(7,8)9;/h3*15-18H,13-14H2,1-12H3,(H,31,32);/q;;;+3/p-3
InChIKeyBJZYJEDCPOCCBD-UHFFFAOYSA-K
XLogP23.32
TPSA175.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001525.94
LogP ≤ 523.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

lithium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide
CID 69257425
sodium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide
CID 23709252
calcium;magnesium;strontium;hydride;tris(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide)
CID 158719232
silver 2,4,8,10-tetratert-butyl-6-oxidobenzo[d][1,3,2]benzodioxaphosphepine 6-oxide
CID 71573958
CID 162068082
CID 162068082
magnesium bis(1,3,7,9-tetratert-butyl-5-methyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide)
CID 22272209
sodium 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 139878547
sodium 11-oxido-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 162232657
sodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 139878544
1,3,7,9-tetratert-butyl-11-phenoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 172841477
lithium 2,4,8-tritert-butyl-6-oxidobenzo[c][1,2]benzoxaphosphinine 6-oxide
CID 23716759
6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine
CID 15937139

Frequently Asked Questions

What is the IUPAC name of aluminum tris(2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide)?
The IUPAC name of aluminum tris(2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide) (CID 157373239) is aluminum tris(2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide).
What is the SMILES notation for aluminum tris(2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide)?
The canonical SMILES for aluminum tris(2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide) is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)CC2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)CC2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)CC2.[Al+3].
What is the InChIKey of aluminum tris(2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide)?
The InChIKey is BJZYJEDCPOCCBD-UHFFFAOYSA-K. The full InChI is InChI=1S/3C30H45O4P.Al/c3*1-27(2,3)21-15-19-13-14-20-16-22(28(4,5)6)18-24(30(10,11)12)26(20)34-35(31,32)33-25(19)23(17-21)29(7,8)9;/h3*15-18H,13-14H2,1-12H3,(H,31,32);/q;;;+3/p-3.
What are the key properties of aluminum tris(2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide)?
aluminum tris(2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide) has a molecular weight of 1525.94 g/mol, XLogP of 23.32, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide) is sourced from PubChem (CID 157373239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).