1,3,7,9-tetratert-butyl-11-chloro-5-ethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine

C31H46ClO2P — CID 126590693

IUPAC1,3,7,9-tetratert-butyl-11-chloro-5-ethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCCC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(Cl)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C
InChIInChI=1S/C31H46ClO2P/c1-14-21-22-15-19(28(2,3)4)17-24(30(8,9)10)26(22)33-35(32)34-27-23(21)16-20(29(5,6)7)18-25(27)31(11,12)13/h15-18,21H,14H2,1-13H3
InChIKeyLBBJMZHSSGLBFC-UHFFFAOYSA-N
MW517.13 g/mol
LogP10.66
Rot. Bonds1

About 1,3,7,9-tetratert-butyl-11-chloro-5-ethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine

1,3,7,9-tetratert-butyl-11-chloro-5-ethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 126590693) has the molecular formula C31H46ClO2P and a molecular weight of 517.13 g/mol. Its IUPAC name is 1,3,7,9-tetratert-butyl-11-chloro-5-ethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name1,3,7,9-tetratert-butyl-11-chloro-5-ethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID126590693
Molecular FormulaC31H46ClO2P
Molecular Weight517.13 g/mol
Exact Mass516.29
IUPAC Name1,3,7,9-tetratert-butyl-11-chloro-5-ethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCCC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(Cl)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C
InChIInChI=1S/C31H46ClO2P/c1-14-21-22-15-19(28(2,3)4)17-24(30(8,9)10)26(22)33-35(32)34-27-23(21)16-20(29(5,6)7)18-25(27)31(11,12)13/h15-18,21H,14H2,1-13H3
InChIKeyLBBJMZHSSGLBFC-UHFFFAOYSA-N
XLogP10.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.13
LogP ≤ 510.66
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 1,3,7,9-tetratert-butyl-11-chloro-5-ethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 1,3,7,9-tetratert-butyl-11-chloro-5-ethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 126590693) is 1,3,7,9-tetratert-butyl-11-chloro-5-ethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 1,3,7,9-tetratert-butyl-11-chloro-5-ethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 1,3,7,9-tetratert-butyl-11-chloro-5-ethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine is CCC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(Cl)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C.
What is the InChIKey of 1,3,7,9-tetratert-butyl-11-chloro-5-ethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is LBBJMZHSSGLBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46ClO2P/c1-14-21-22-15-19(28(2,3)4)17-24(30(8,9)10)26(22)33-35(32)34-27-23(21)16-20(29(5,6)7)18-25(27)31(11,12)13/h15-18,21H,14H2,1-13H3.
What are the key properties of 1,3,7,9-tetratert-butyl-11-chloro-5-ethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
1,3,7,9-tetratert-butyl-11-chloro-5-ethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 517.13 g/mol, XLogP of 10.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,9-tetratert-butyl-11-chloro-5-ethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 126590693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).