3,9-bis[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

C43H54O6P2 — CID 14094162

IUPAC3,9-bis[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCC(C)(C)c1cc(C(C)(C)c2ccccc2)ccc1OP1OCC2(CO1)COP(Oc1ccc(C(C)(C)c3ccccc3)cc1C(C)(C)C)OC2
InChIInChI=1S/C43H54O6P2/c1-39(2,3)35-25-33(41(7,8)31-17-13-11-14-18-31)21-23-37(35)48-50-44-27-43(28-45-50)29-46-51(47-30-43)49-38-24-22-34(26-36(38)40(4,5)6)42(9,10)32-19-15-12-16-20-32/h11-26H,27-30H2,1-10H3
InChIKeyRCUJDGHXWVMABP-UHFFFAOYSA-N
MW728.85 g/mol
LogP11.93
Rot. Bonds8

About 3,9-bis[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

3,9-bis[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (PubChem CID 14094162) has the molecular formula C43H54O6P2 and a molecular weight of 728.85 g/mol. Its IUPAC name is 3,9-bis[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
PubChem CID14094162
Molecular FormulaC43H54O6P2
Molecular Weight728.85 g/mol
Exact Mass728.34
IUPAC Name3,9-bis[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCC(C)(C)c1cc(C(C)(C)c2ccccc2)ccc1OP1OCC2(CO1)COP(Oc1ccc(C(C)(C)c3ccccc3)cc1C(C)(C)C)OC2
InChIInChI=1S/C43H54O6P2/c1-39(2,3)35-25-33(41(7,8)31-17-13-11-14-18-31)21-23-37(35)48-50-44-27-43(28-45-50)29-46-51(47-30-43)49-38-24-22-34(26-36(38)40(4,5)6)42(9,10)32-19-15-12-16-20-32/h11-26H,27-30H2,1-10H3
InChIKeyRCUJDGHXWVMABP-UHFFFAOYSA-N
XLogP11.93
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.85
LogP ≤ 511.93
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-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The IUPAC name of 3,9-bis[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (CID 14094162) is 3,9-bis[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is CC(C)(C)c1cc(C(C)(C)c2ccccc2)ccc1OP1OCC2(CO1)COP(Oc1ccc(C(C)(C)c3ccccc3)cc1C(C)(C)C)OC2.
What is the InChIKey of 3,9-bis[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The InChIKey is RCUJDGHXWVMABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54O6P2/c1-39(2,3)35-25-33(41(7,8)31-17-13-11-14-18-31)21-23-37(35)48-50-44-27-43(28-45-50)29-46-51(47-30-43)49-38-24-22-34(26-36(38)40(4,5)6)42(9,10)32-19-15-12-16-20-32/h11-26H,27-30H2,1-10H3.
What are the key properties of 3,9-bis[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
3,9-bis[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane has a molecular weight of 728.85 g/mol, XLogP of 11.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is sourced from PubChem (CID 14094162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).