sodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

C31H46NaO4P — CID 139878544

IUPACsodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCc1c(C(C)(C)C)cc(C(C)(C)C)c2c1Cc1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1OP(=O)([O-])O2.[Na+]
InChIInChI=1S/C31H47O4P.Na/c1-18-20-15-21-19(2)23(29(6,7)8)17-25(31(12,13)14)27(21)35-36(32,33)34-26(20)24(30(9,10)11)16-22(18)28(3,4)5;/h16-17H,15H2,1-14H3,(H,32,33);/q;+1/p-1
InChIKeyHUDFDKBZNINDMF-UHFFFAOYSA-M
MW536.67 g/mol
LogP5.33
Rot. Bonds

About sodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

sodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (PubChem CID 139878544) has the molecular formula C31H46NaO4P and a molecular weight of 536.67 g/mol. Its IUPAC name is sodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.

Molecular Properties

Compound Namesodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
PubChem CID139878544
Molecular FormulaC31H46NaO4P
Molecular Weight536.67 g/mol
Exact Mass536.30
IUPAC Namesodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCc1c(C(C)(C)C)cc(C(C)(C)C)c2c1Cc1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1OP(=O)([O-])O2.[Na+]
InChIInChI=1S/C31H47O4P.Na/c1-18-20-15-21-19(2)23(29(6,7)8)17-25(31(12,13)14)27(21)35-36(32,33)34-26(20)24(30(9,10)11)16-22(18)28(3,4)5;/h16-17H,15H2,1-14H3,(H,32,33);/q;+1/p-1
InChIKeyHUDFDKBZNINDMF-UHFFFAOYSA-M
XLogP5.33
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide with MolForge

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Related Compounds

sodium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide
CID 23709252
silver 2,4,8,10-tetratert-butyl-6-oxidobenzo[d][1,3,2]benzodioxaphosphepine 6-oxide
CID 71573958
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
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
tetralithium;4,14-ditert-butyl-6,12-dimethyl-9-oxido-8,10-dioxa-9λ5-phosphatricyclo[9.3.1.13,7]hexadeca-1(14),3,5,7(16),11(15),12-hexaene 9-oxide;6,12-ditert-butyl-4,14-dimethyl-9-oxido-8,10-dioxa-9λ5-phosphatricyclo[9.3.1.13,7]hexadeca-1(15),3(16),4,6,11,13-hexaene 9-oxide;4,6,12,14-tetratert-butyl-9-oxido-8,10-dioxa-9λ5-phosphatricyclo[9.3.1.13,7]hexadeca-1(15),3(16),4,6,11,13-hexaene 9-oxide;4,6,12,14-tetramethyl-9-oxido-8,10-dioxa-9λ5-phosphatricyclo[9.3.1.13,7]hexadeca-1(15),3(16),4,6,11,13-hexaene 9-oxide
CID 161030845
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
1-(2,4,8,10-tetratert-butyl-1,11-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)butan-1-ol
CID 21130904
CID 59444465
CID 59444465

Frequently Asked Questions

What is the IUPAC name of sodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The IUPAC name of sodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (CID 139878544) is sodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.
What is the SMILES notation for sodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The canonical SMILES for sodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is Cc1c(C(C)(C)C)cc(C(C)(C)C)c2c1Cc1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1OP(=O)([O-])O2.[Na+].
What is the InChIKey of sodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The InChIKey is HUDFDKBZNINDMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H47O4P.Na/c1-18-20-15-21-19(2)23(29(6,7)8)17-25(31(12,13)14)27(21)35-36(32,33)34-26(20)24(30(9,10)11)16-22(18)28(3,4)5;/h16-17H,15H2,1-14H3,(H,32,33);/q;+1/p-1.
What are the key properties of sodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
sodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide has a molecular weight of 536.67 g/mol, XLogP of 5.33, 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-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is sourced from PubChem (CID 139878544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).