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

C30H44NaO4P — CID 23709252

IUPACsodium 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.[Na+]
InChIInChI=1S/C30H45O4P.Na/c1-27(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;/h15-18H,13-14H2,1-12H3,(H,31,32);/q;+1/p-1
InChIKeyDRFQWVSBMBNFMX-UHFFFAOYSA-M
MW522.64 g/mol
LogP4.91
Rot. Bonds

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

sodium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide (PubChem CID 23709252) has the molecular formula C30H44NaO4P and a molecular weight of 522.64 g/mol. Its IUPAC name is sodium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide.

Molecular Properties

Compound Namesodium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide
PubChem CID23709252
Molecular FormulaC30H44NaO4P
Molecular Weight522.64 g/mol
Exact Mass522.29
IUPAC Namesodium 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.[Na+]
InChIInChI=1S/C30H45O4P.Na/c1-27(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;/h15-18H,13-14H2,1-12H3,(H,31,32);/q;+1/p-1
InChIKeyDRFQWVSBMBNFMX-UHFFFAOYSA-M
XLogP4.91
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide with MolForge

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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
aluminum tris(2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide)
CID 157373239
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 sodium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide?
The IUPAC name of sodium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide (CID 23709252) is sodium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide.
What is the SMILES notation for sodium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide?
The canonical SMILES for sodium 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.[Na+].
What is the InChIKey of sodium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide?
The InChIKey is DRFQWVSBMBNFMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H45O4P.Na/c1-27(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;/h15-18H,13-14H2,1-12H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide?
sodium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide has a molecular weight of 522.64 g/mol, XLogP of 4.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide is sourced from PubChem (CID 23709252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).