sodium 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

C33H50NaO4P — CID 139878547

IUPACsodium 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCCC(C)(C)c1cc2c(c(C(C)(C)CC)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)CC)cc1C(C)(C)CC)C2.[Na+]
InChIInChI=1S/C33H51O4P.Na/c1-13-30(5,6)24-18-22-17-23-19-25(31(7,8)14-2)21-27(33(11,12)16-4)29(23)37-38(34,35)36-28(22)26(20-24)32(9,10)15-3;/h18-21H,13-17H2,1-12H3,(H,34,35);/q;+1/p-1
InChIKeyIOMJOMFCLNFSRB-UHFFFAOYSA-M
MW564.72 g/mol
LogP6.27
Rot. Bonds8

About sodium 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

sodium 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (PubChem CID 139878547) has the molecular formula C33H50NaO4P and a molecular weight of 564.72 g/mol. Its IUPAC name is sodium 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.

Molecular Properties

Compound Namesodium 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
PubChem CID139878547
Molecular FormulaC33H50NaO4P
Molecular Weight564.72 g/mol
Exact Mass564.33
IUPAC Namesodium 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCCC(C)(C)c1cc2c(c(C(C)(C)CC)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)CC)cc1C(C)(C)CC)C2.[Na+]
InChIInChI=1S/C33H51O4P.Na/c1-13-30(5,6)24-18-22-17-23-19-25(31(7,8)14-2)21-27(33(11,12)16-4)29(23)37-38(34,35)36-28(22)26(20-24)32(9,10)15-3;/h18-21H,13-17H2,1-12H3,(H,34,35);/q;+1/p-1
InChIKeyIOMJOMFCLNFSRB-UHFFFAOYSA-M
XLogP6.27
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 56.27
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-tetrakis(2-methylbutan-2-yl)-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The IUPAC name of sodium 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (CID 139878547) is sodium 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.
What is the SMILES notation for sodium 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The canonical SMILES for sodium 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is CCC(C)(C)c1cc2c(c(C(C)(C)CC)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)CC)cc1C(C)(C)CC)C2.[Na+].
What is the InChIKey of sodium 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The InChIKey is IOMJOMFCLNFSRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H51O4P.Na/c1-13-30(5,6)24-18-22-17-23-19-25(31(7,8)14-2)21-27(33(11,12)16-4)29(23)37-38(34,35)36-28(22)26(20-24)32(9,10)15-3;/h18-21H,13-17H2,1-12H3,(H,34,35);/q;+1/p-1.
What are the key properties of sodium 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
sodium 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide has a molecular weight of 564.72 g/mol, XLogP of 6.27, 8 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-tetrakis(2-methylbutan-2-yl)-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is sourced from PubChem (CID 139878547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).