3,9-bis[2,4-bis(2-propan-2-ylphenyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

C53H58O6P2 — CID 141472030

IUPAC3,9-bis[2,4-bis(2-propan-2-ylphenyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCC(C)c1ccccc1-c1ccc(OP2OCC3(CO2)COP(Oc2ccc(-c4ccccc4C(C)C)cc2-c2ccccc2C(C)C)OC3)c(-c2ccccc2C(C)C)c1
InChIInChI=1S/C53H58O6P2/c1-35(2)41-17-9-13-21-45(41)39-25-27-51(49(29-39)47-23-15-11-19-43(47)37(5)6)58-60-54-31-53(32-55-60)33-56-61(57-34-53)59-52-28-26-40(46-22-14-10-18-42(46)36(3)4)30-50(52)48-24-16-12-20-44(48)38(7)8/h9-30,35-38H,31-34H2,1-8H3
InChIKeyZZSOHFIKVVUFOG-UHFFFAOYSA-N
MW852.99 g/mol
LogP15.84
Rot. Bonds12

About 3,9-bis[2,4-bis(2-propan-2-ylphenyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

3,9-bis[2,4-bis(2-propan-2-ylphenyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (PubChem CID 141472030) has the molecular formula C53H58O6P2 and a molecular weight of 852.99 g/mol. Its IUPAC name is 3,9-bis[2,4-bis(2-propan-2-ylphenyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis[2,4-bis(2-propan-2-ylphenyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
PubChem CID141472030
Molecular FormulaC53H58O6P2
Molecular Weight852.99 g/mol
Exact Mass852.37
IUPAC Name3,9-bis[2,4-bis(2-propan-2-ylphenyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCC(C)c1ccccc1-c1ccc(OP2OCC3(CO2)COP(Oc2ccc(-c4ccccc4C(C)C)cc2-c2ccccc2C(C)C)OC3)c(-c2ccccc2C(C)C)c1
InChIInChI=1S/C53H58O6P2/c1-35(2)41-17-9-13-21-45(41)39-25-27-51(49(29-39)47-23-15-11-19-43(47)37(5)6)58-60-54-31-53(32-55-60)33-56-61(57-34-53)59-52-28-26-40(46-22-14-10-18-42(46)36(3)4)30-50(52)48-24-16-12-20-44(48)38(7)8/h9-30,35-38H,31-34H2,1-8H3
InChIKeyZZSOHFIKVVUFOG-UHFFFAOYSA-N
XLogP15.84
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.99
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2,4-bis(2-propan-2-ylphenyl)phenyl] dihydrogen phosphite
CID 141189598
2-[[2,4-bis(2-propan-2-ylphenyl)phenoxy]-[2,4-bis(2-propan-2-ylphenyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 121482164
2-propan-2-ylbicyclo[3.1.0]hexa-1,3,5-triene
CID 69105545
3,9-bis(1-phenylethoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 87909825
2-methyl-4-(2-propan-2-ylphenyl)phenol
CID 22438316
4-(2-propan-2-ylphenyl)-2-(4-propan-2-ylphenyl)phenol
CID 101384049
ethane;1-phenyl-2-propan-2-ylbenzene
CID 161308506
2-methyl-2-[(2-propan-2-ylphenoxy)methyl]oxirane
CID 66334758
2-methyl-6-(2-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline
CID 145346647
isocyanic acid;1-phenyl-2-propan-2-ylbenzene
CID 174621079
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-(2-propan-2-ylphenyl)carbazole
CID 123284746
4-(2-propan-2-ylphenyl)-2-(trifluoromethyl)aniline
CID 175663849

Frequently Asked Questions

What is the IUPAC name of 3,9-bis[2,4-bis(2-propan-2-ylphenyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The IUPAC name of 3,9-bis[2,4-bis(2-propan-2-ylphenyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (CID 141472030) is 3,9-bis[2,4-bis(2-propan-2-ylphenyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis[2,4-bis(2-propan-2-ylphenyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis[2,4-bis(2-propan-2-ylphenyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is CC(C)c1ccccc1-c1ccc(OP2OCC3(CO2)COP(Oc2ccc(-c4ccccc4C(C)C)cc2-c2ccccc2C(C)C)OC3)c(-c2ccccc2C(C)C)c1.
What is the InChIKey of 3,9-bis[2,4-bis(2-propan-2-ylphenyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The InChIKey is ZZSOHFIKVVUFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58O6P2/c1-35(2)41-17-9-13-21-45(41)39-25-27-51(49(29-39)47-23-15-11-19-43(47)37(5)6)58-60-54-31-53(32-55-60)33-56-61(57-34-53)59-52-28-26-40(46-22-14-10-18-42(46)36(3)4)30-50(52)48-24-16-12-20-44(48)38(7)8/h9-30,35-38H,31-34H2,1-8H3.
What are the key properties of 3,9-bis[2,4-bis(2-propan-2-ylphenyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
3,9-bis[2,4-bis(2-propan-2-ylphenyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane has a molecular weight of 852.99 g/mol, XLogP of 15.84, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis[2,4-bis(2-propan-2-ylphenyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is sourced from PubChem (CID 141472030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).