sodium 11-oxido-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

C45H74NaO4P — CID 162232657

IUPACsodium 11-oxido-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCC(C)(C)CC(C)(C)c1cc2c(c(C(C)(C)CC(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)CC(C)(C)C)cc1C(C)(C)CC(C)(C)C)C2.[Na+]
InChIInChI=1S/C45H75O4P.Na/c1-38(2,3)26-42(13,14)32-22-30-21-31-23-33(43(15,16)27-39(4,5)6)25-35(45(19,20)29-41(10,11)12)37(31)49-50(46,47)48-36(30)34(24-32)44(17,18)28-40(7,8)9;/h22-25H,21,26-29H2,1-20H3,(H,46,47);/q;+1/p-1
InChIKeyHHJGXKQWGGETSR-UHFFFAOYSA-M
MW733.05 g/mol
LogP10.38
Rot. Bonds8

About sodium 11-oxido-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

sodium 11-oxido-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (PubChem CID 162232657) has the molecular formula C45H74NaO4P and a molecular weight of 733.05 g/mol. Its IUPAC name is sodium 11-oxido-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.

Molecular Properties

Compound Namesodium 11-oxido-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
PubChem CID162232657
Molecular FormulaC45H74NaO4P
Molecular Weight733.05 g/mol
Exact Mass732.52
IUPAC Namesodium 11-oxido-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCC(C)(C)CC(C)(C)c1cc2c(c(C(C)(C)CC(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)CC(C)(C)C)cc1C(C)(C)CC(C)(C)C)C2.[Na+]
InChIInChI=1S/C45H75O4P.Na/c1-38(2,3)26-42(13,14)32-22-30-21-31-23-33(43(15,16)27-39(4,5)6)25-35(45(19,20)29-41(10,11)12)37(31)49-50(46,47)48-36(30)34(24-32)44(17,18)28-40(7,8)9;/h22-25H,21,26-29H2,1-20H3,(H,46,47);/q;+1/p-1
InChIKeyHHJGXKQWGGETSR-UHFFFAOYSA-M
XLogP10.38
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.05
LogP ≤ 510.38
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 11-oxido-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The IUPAC name of 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) is sodium 11-oxido-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.
What is the SMILES notation for sodium 11-oxido-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The canonical SMILES for sodium 11-oxido-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is CC(C)(C)CC(C)(C)c1cc2c(c(C(C)(C)CC(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)CC(C)(C)C)cc1C(C)(C)CC(C)(C)C)C2.[Na+].
What is the InChIKey of sodium 11-oxido-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The InChIKey is HHJGXKQWGGETSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H75O4P.Na/c1-38(2,3)26-42(13,14)32-22-30-21-31-23-33(43(15,16)27-39(4,5)6)25-35(45(19,20)29-41(10,11)12)37(31)49-50(46,47)48-36(30)34(24-32)44(17,18)28-40(7,8)9;/h22-25H,21,26-29H2,1-20H3,(H,46,47);/q;+1/p-1.
What are the key properties of sodium 11-oxido-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
sodium 11-oxido-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide has a molecular weight of 733.05 g/mol, XLogP of 10.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 11-oxido-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is sourced from PubChem (CID 162232657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).