sodium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

C29H42NaO4P — CID 23674278

IUPACsodium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.[Na+]
InChIInChI=1S/C29H43O4P.Na/c1-26(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;/h14-17H,13H2,1-12H3,(H,30,31);/q;+1/p-1
InChIKeyZHROMWXOTYBIMF-UHFFFAOYSA-M
MW508.62 g/mol
LogP4.71
Rot. Bonds

About sodium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

sodium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (PubChem CID 23674278) has the molecular formula C29H42NaO4P and a molecular weight of 508.62 g/mol. Its IUPAC name is sodium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.

Molecular Properties

Compound Namesodium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
PubChem CID23674278
Molecular FormulaC29H42NaO4P
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC Namesodium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.[Na+]
InChIInChI=1S/C29H43O4P.Na/c1-26(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;/h14-17H,13H2,1-12H3,(H,30,31);/q;+1/p-1
InChIKeyZHROMWXOTYBIMF-UHFFFAOYSA-M
XLogP4.71
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The IUPAC name of sodium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (CID 23674278) is sodium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.
What is the SMILES notation for sodium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The canonical SMILES for sodium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-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)C2.[Na+].
What is the InChIKey of sodium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The InChIKey is ZHROMWXOTYBIMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H43O4P.Na/c1-26(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;/h14-17H,13H2,1-12H3,(H,30,31);/q;+1/p-1.
What are the key properties of sodium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
sodium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide has a molecular weight of 508.62 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is sourced from PubChem (CID 23674278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).