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

C51H70O6P2 — CID 118516918

IUPAC3,9-bis[2-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCC(C)(C)CC(C)(C)c1ccc(OP2OCC3(CO2)COP(Oc2ccc(C(C)(C)CC(C)(C)C)cc2C(C)(C)c2ccccc2)OC3)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C51H70O6P2/c1-45(2,3)31-47(7,8)39-25-27-43(41(29-39)49(11,12)37-21-17-15-18-22-37)56-58-52-33-51(34-53-58)35-54-59(55-36-51)57-44-28-26-40(48(9,10)32-46(4,5)6)30-42(44)50(13,14)38-23-19-16-20-24-38/h15-30H,31-36H2,1-14H3
InChIKeyMKRAVXYVVMSWIR-UHFFFAOYSA-N
MW841.06 g/mol
LogP14.76
Rot. Bonds12

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

3,9-bis[2-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (PubChem CID 118516918) has the molecular formula C51H70O6P2 and a molecular weight of 841.06 g/mol. Its IUPAC name is 3,9-bis[2-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis[2-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
PubChem CID118516918
Molecular FormulaC51H70O6P2
Molecular Weight841.06 g/mol
Exact Mass840.46
IUPAC Name3,9-bis[2-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCC(C)(C)CC(C)(C)c1ccc(OP2OCC3(CO2)COP(Oc2ccc(C(C)(C)CC(C)(C)C)cc2C(C)(C)c2ccccc2)OC3)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C51H70O6P2/c1-45(2,3)31-47(7,8)39-25-27-43(41(29-39)49(11,12)37-21-17-15-18-22-37)56-58-52-33-51(34-53-58)35-54-59(55-36-51)57-44-28-26-40(48(9,10)32-46(4,5)6)30-42(44)50(13,14)38-23-19-16-20-24-38/h15-30H,31-36H2,1-14H3
InChIKeyMKRAVXYVVMSWIR-UHFFFAOYSA-N
XLogP14.76
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.06
LogP ≤ 514.76
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-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The IUPAC name of 3,9-bis[2-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (CID 118516918) is 3,9-bis[2-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis[2-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis[2-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is CC(C)(C)CC(C)(C)c1ccc(OP2OCC3(CO2)COP(Oc2ccc(C(C)(C)CC(C)(C)C)cc2C(C)(C)c2ccccc2)OC3)c(C(C)(C)c2ccccc2)c1.
What is the InChIKey of 3,9-bis[2-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The InChIKey is MKRAVXYVVMSWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H70O6P2/c1-45(2,3)31-47(7,8)39-25-27-43(41(29-39)49(11,12)37-21-17-15-18-22-37)56-58-52-33-51(34-53-58)35-54-59(55-36-51)57-44-28-26-40(48(9,10)32-46(4,5)6)30-42(44)50(13,14)38-23-19-16-20-24-38/h15-30H,31-36H2,1-14H3.
What are the key properties of 3,9-bis[2-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
3,9-bis[2-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane has a molecular weight of 841.06 g/mol, XLogP of 14.76, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis[2-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is sourced from PubChem (CID 118516918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).