1,9-ditert-butyl-5-ethyl-3,7-dimethyl-11-phenyl-5H-benzo[d][1,3,2]benzodioxaphosphocine

C31H39O2P — CID 58892286

IUPAC1,9-ditert-butyl-5-ethyl-3,7-dimethyl-11-phenyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCCC1c2cc(C)cc(C(C)(C)C)c2OP(c2ccccc2)Oc2c1cc(C)cc2C(C)(C)C
InChIInChI=1S/C31H39O2P/c1-10-23-24-16-20(2)18-26(30(4,5)6)28(24)32-34(22-14-12-11-13-15-22)33-29-25(23)17-21(3)19-27(29)31(7,8)9/h11-19,23H,10H2,1-9H3
InChIKeyWJGVEXASUUTAGI-UHFFFAOYSA-N
MW474.63 g/mol
LogP8.85
Rot. Bonds2

About 1,9-ditert-butyl-5-ethyl-3,7-dimethyl-11-phenyl-5H-benzo[d][1,3,2]benzodioxaphosphocine

1,9-ditert-butyl-5-ethyl-3,7-dimethyl-11-phenyl-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 58892286) has the molecular formula C31H39O2P and a molecular weight of 474.63 g/mol. Its IUPAC name is 1,9-ditert-butyl-5-ethyl-3,7-dimethyl-11-phenyl-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name1,9-ditert-butyl-5-ethyl-3,7-dimethyl-11-phenyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID58892286
Molecular FormulaC31H39O2P
Molecular Weight474.63 g/mol
Exact Mass474.27
IUPAC Name1,9-ditert-butyl-5-ethyl-3,7-dimethyl-11-phenyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCCC1c2cc(C)cc(C(C)(C)C)c2OP(c2ccccc2)Oc2c1cc(C)cc2C(C)(C)C
InChIInChI=1S/C31H39O2P/c1-10-23-24-16-20(2)18-26(30(4,5)6)28(24)32-34(22-14-12-11-13-15-22)33-29-25(23)17-21(3)19-27(29)31(7,8)9/h11-19,23H,10H2,1-9H3
InChIKeyWJGVEXASUUTAGI-UHFFFAOYSA-N
XLogP8.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-5-ethyl-3,7-dimethyl-11-phenyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 1,9-ditert-butyl-5-ethyl-3,7-dimethyl-11-phenyl-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 58892286) is 1,9-ditert-butyl-5-ethyl-3,7-dimethyl-11-phenyl-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 1,9-ditert-butyl-5-ethyl-3,7-dimethyl-11-phenyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 1,9-ditert-butyl-5-ethyl-3,7-dimethyl-11-phenyl-5H-benzo[d][1,3,2]benzodioxaphosphocine is CCC1c2cc(C)cc(C(C)(C)C)c2OP(c2ccccc2)Oc2c1cc(C)cc2C(C)(C)C.
What is the InChIKey of 1,9-ditert-butyl-5-ethyl-3,7-dimethyl-11-phenyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is WJGVEXASUUTAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39O2P/c1-10-23-24-16-20(2)18-26(30(4,5)6)28(24)32-34(22-14-12-11-13-15-22)33-29-25(23)17-21(3)19-27(29)31(7,8)9/h11-19,23H,10H2,1-9H3.
What are the key properties of 1,9-ditert-butyl-5-ethyl-3,7-dimethyl-11-phenyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
1,9-ditert-butyl-5-ethyl-3,7-dimethyl-11-phenyl-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 474.63 g/mol, XLogP of 8.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-ditert-butyl-5-ethyl-3,7-dimethyl-11-phenyl-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 58892286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).