1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine

C31H44F3O3P — CID 15181508

IUPAC1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(OCC(F)(F)F)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2
InChIInChI=1S/C31H44F3O3P/c1-27(2,3)21-14-19-13-20-15-22(28(4,5)6)17-24(30(10,11)12)26(20)37-38(35-18-31(32,33)34)36-25(19)23(16-21)29(7,8)9/h14-17H,13,18H2,1-12H3
InChIKeyKTTCGZAVTNCWDD-UHFFFAOYSA-N
MW552.66 g/mol
LogP10.04
Rot. Bonds2

About 1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine

1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 15181508) has the molecular formula C31H44F3O3P and a molecular weight of 552.66 g/mol. Its IUPAC name is 1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID15181508
Molecular FormulaC31H44F3O3P
Molecular Weight552.66 g/mol
Exact Mass552.30
IUPAC Name1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(OCC(F)(F)F)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2
InChIInChI=1S/C31H44F3O3P/c1-27(2,3)21-14-19-13-20-15-22(28(4,5)6)17-24(30(10,11)12)26(20)37-38(35-18-31(32,33)34)36-25(19)23(16-21)29(7,8)9/h14-17H,13,18H2,1-12H3
InChIKeyKTTCGZAVTNCWDD-UHFFFAOYSA-N
XLogP10.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 15181508) is 1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(OCC(F)(F)F)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.
What is the InChIKey of 1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is KTTCGZAVTNCWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F3O3P/c1-27(2,3)21-14-19-13-20-15-22(28(4,5)6)17-24(30(10,11)12)26(20)37-38(35-18-31(32,33)34)36-25(19)23(16-21)29(7,8)9/h14-17H,13,18H2,1-12H3.
What are the key properties of 1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine?
1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 552.66 g/mol, XLogP of 10.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 15181508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).