aluminum;bis(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide);hydroxide

C58H85AlO9P2 — CID 11586142

IUPACaluminum;bis(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide);hydroxide
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.[Al+3].[OH-]
InChIInChI=1S/2C29H43O4P.Al.H2O/c2*1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;;/h2*14-17H,13H2,1-12H3,(H,30,31);;1H2/q;;+3;/p-3
InChIKeyIQJARXJKVIARHO-UHFFFAOYSA-K
MW1015.24 g/mol
LogP14.86
Rot. Bonds

About aluminum;bis(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide);hydroxide

aluminum;bis(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide);hydroxide (PubChem CID 11586142) has the molecular formula C58H85AlO9P2 and a molecular weight of 1015.24 g/mol. Its IUPAC name is aluminum;bis(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide);hydroxide.

Molecular Properties

Compound Namealuminum;bis(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide);hydroxide
PubChem CID11586142
Molecular FormulaC58H85AlO9P2
Molecular Weight1015.24 g/mol
Exact Mass1014.55
IUPAC Namealuminum;bis(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide);hydroxide
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.[Al+3].[OH-]
InChIInChI=1S/2C29H43O4P.Al.H2O/c2*1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;;/h2*14-17H,13H2,1-12H3,(H,30,31);;1H2/q;;+3;/p-3
InChIKeyIQJARXJKVIARHO-UHFFFAOYSA-K
XLogP14.86
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.24
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aluminum;bis(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide);hydroxide?
The IUPAC name of aluminum;bis(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide);hydroxide (CID 11586142) is aluminum;bis(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide);hydroxide.
What is the SMILES notation for aluminum;bis(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide);hydroxide?
The canonical SMILES for aluminum;bis(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide);hydroxide is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.[Al+3].[OH-].
What is the InChIKey of aluminum;bis(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide);hydroxide?
The InChIKey is IQJARXJKVIARHO-UHFFFAOYSA-K. The full InChI is InChI=1S/2C29H43O4P.Al.H2O/c2*1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;;/h2*14-17H,13H2,1-12H3,(H,30,31);;1H2/q;;+3;/p-3.
What are the key properties of aluminum;bis(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide);hydroxide?
aluminum;bis(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide);hydroxide has a molecular weight of 1015.24 g/mol, XLogP of 14.86, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;bis(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide);hydroxide is sourced from PubChem (CID 11586142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).