3,9-bis(2,4,6-tritert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

C41H66O6P2 — CID 11136311

IUPAC3,9-bis(2,4,6-tritert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OP2OCC3(CO2)COP(Oc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)OC3)c(C(C)(C)C)c1
InChIInChI=1S/C41H66O6P2/c1-35(2,3)27-19-29(37(7,8)9)33(30(20-27)38(10,11)12)46-48-42-23-41(24-43-48)25-44-49(45-26-41)47-34-31(39(13,14)15)21-28(36(4,5)6)22-32(34)40(16,17)18/h19-22H,23-26H2,1-18H3
InChIKeySHDUFLICMXOBPA-UHFFFAOYSA-N
MW716.92 g/mol
LogP12.46
Rot. Bonds4

About 3,9-bis(2,4,6-tritert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

3,9-bis(2,4,6-tritert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (PubChem CID 11136311) has the molecular formula C41H66O6P2 and a molecular weight of 716.92 g/mol. Its IUPAC name is 3,9-bis(2,4,6-tritert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis(2,4,6-tritert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
PubChem CID11136311
Molecular FormulaC41H66O6P2
Molecular Weight716.92 g/mol
Exact Mass716.43
IUPAC Name3,9-bis(2,4,6-tritert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OP2OCC3(CO2)COP(Oc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)OC3)c(C(C)(C)C)c1
InChIInChI=1S/C41H66O6P2/c1-35(2,3)27-19-29(37(7,8)9)33(30(20-27)38(10,11)12)46-48-42-23-41(24-43-48)25-44-49(45-26-41)47-34-31(39(13,14)15)21-28(36(4,5)6)22-32(34)40(16,17)18/h19-22H,23-26H2,1-18H3
InChIKeySHDUFLICMXOBPA-UHFFFAOYSA-N
XLogP12.46
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.92
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,9-bis(2,4,6-tritert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The IUPAC name of 3,9-bis(2,4,6-tritert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (CID 11136311) is 3,9-bis(2,4,6-tritert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis(2,4,6-tritert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis(2,4,6-tritert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is CC(C)(C)c1cc(C(C)(C)C)c(OP2OCC3(CO2)COP(Oc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)OC3)c(C(C)(C)C)c1.
What is the InChIKey of 3,9-bis(2,4,6-tritert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The InChIKey is SHDUFLICMXOBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66O6P2/c1-35(2,3)27-19-29(37(7,8)9)33(30(20-27)38(10,11)12)46-48-42-23-41(24-43-48)25-44-49(45-26-41)47-34-31(39(13,14)15)21-28(36(4,5)6)22-32(34)40(16,17)18/h19-22H,23-26H2,1-18H3.
What are the key properties of 3,9-bis(2,4,6-tritert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
3,9-bis(2,4,6-tritert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane has a molecular weight of 716.92 g/mol, XLogP of 12.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(2,4,6-tritert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is sourced from PubChem (CID 11136311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).