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

C54H62O6P2 — CID 160523829

IUPAC3-[2,4-bis(2-phenylpropan-2-yl)phenoxy]-9-[2-(2-phenylpropan-2-yl)-4-propan-2-ylphenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;toluene
SMILESCC(C)c1ccc(OP2OCC3(CO2)COP(Oc2ccc(C(C)(C)c4ccccc4)cc2C(C)(C)c2ccccc2)OC3)c(C(C)(C)c2ccccc2)c1.Cc1ccccc1
InChIInChI=1S/C47H54O6P2.C7H8/c1-34(2)35-24-26-42(40(28-35)45(5,6)37-20-14-10-15-21-37)52-54-48-30-47(31-49-54)32-50-55(51-33-47)53-43-27-25-39(44(3,4)36-18-12-9-13-19-36)29-41(43)46(7,8)38-22-16-11-17-23-38;1-7-5-3-2-4-6-7/h9-29,34H,30-33H2,1-8H3;2-6H,1H3
InChIKeyQUQCZIMRNHIUDA-UHFFFAOYSA-N
MW869.03 g/mol
LogP14.77
Rot. Bonds11

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

3-[2,4-bis(2-phenylpropan-2-yl)phenoxy]-9-[2-(2-phenylpropan-2-yl)-4-propan-2-ylphenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;toluene (PubChem CID 160523829) has the molecular formula C54H62O6P2 and a molecular weight of 869.03 g/mol. Its IUPAC name is 3-[2,4-bis(2-phenylpropan-2-yl)phenoxy]-9-[2-(2-phenylpropan-2-yl)-4-propan-2-ylphenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;toluene.

Molecular Properties

Compound Name3-[2,4-bis(2-phenylpropan-2-yl)phenoxy]-9-[2-(2-phenylpropan-2-yl)-4-propan-2-ylphenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;toluene
PubChem CID160523829
Molecular FormulaC54H62O6P2
Molecular Weight869.03 g/mol
Exact Mass868.40
IUPAC Name3-[2,4-bis(2-phenylpropan-2-yl)phenoxy]-9-[2-(2-phenylpropan-2-yl)-4-propan-2-ylphenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;toluene
SMILESCC(C)c1ccc(OP2OCC3(CO2)COP(Oc2ccc(C(C)(C)c4ccccc4)cc2C(C)(C)c2ccccc2)OC3)c(C(C)(C)c2ccccc2)c1.Cc1ccccc1
InChIInChI=1S/C47H54O6P2.C7H8/c1-34(2)35-24-26-42(40(28-35)45(5,6)37-20-14-10-15-21-37)52-54-48-30-47(31-49-54)32-50-55(51-33-47)53-43-27-25-39(44(3,4)36-18-12-9-13-19-36)29-41(43)46(7,8)38-22-16-11-17-23-38;1-7-5-3-2-4-6-7/h9-29,34H,30-33H2,1-8H3;2-6H,1H3
InChIKeyQUQCZIMRNHIUDA-UHFFFAOYSA-N
XLogP14.77
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.03
LogP ≤ 514.77
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

3,9-bis[2-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 142136555
3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;3,9-bis[3,5-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;3,9-bis(2,4-dibenzylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;3,9-bis(3,5-dibenzylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;methane
CID 159794438
3,9-bis(4-tert-butyl-2-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 14094156
3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraza-3,9-diphosphaspiro[5.5]undecane
CID 141356478
3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;5-butyl-5-ethyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane;1,3,9-tritert-butyl-11-methoxy-7-(2-methylpropyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 160573857
[2,4-bis(2-phenylpropan-2-yl)phenyl] methyl [4-(2-phenylpropan-2-yl)phenyl] phosphite
CID 58388390
1-(2-phenylpropan-2-yl)-2,4-di(propan-2-yl)benzene
CID 170780571
bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane
CID 162462392
1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene;1-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene
CID 159818582
3-[4-(2-cyclohepta-1,4,6-trien-1-ylpropan-2-yl)-2-(2-phenylpropan-2-yl)phenoxy]-9-[(1E,3E,5E,8E)-4-[(4Z,6Z)-2,3-dimethylocta-4,6-dien-2-yl]-8-ethenyl-6,7,7-trimethylundeca-1,3,5,8,10-pentaenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;ethane
CID 143450516
1-benzyl-2,8-bis(2,4-ditert-butylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane
CID 19742179
3-(2,6-ditert-butyl-4-methylphenoxy)-9-phenylmethoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 175385087

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(2-phenylpropan-2-yl)phenoxy]-9-[2-(2-phenylpropan-2-yl)-4-propan-2-ylphenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;toluene?
The IUPAC name of 3-[2,4-bis(2-phenylpropan-2-yl)phenoxy]-9-[2-(2-phenylpropan-2-yl)-4-propan-2-ylphenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;toluene (CID 160523829) is 3-[2,4-bis(2-phenylpropan-2-yl)phenoxy]-9-[2-(2-phenylpropan-2-yl)-4-propan-2-ylphenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;toluene.
What is the SMILES notation for 3-[2,4-bis(2-phenylpropan-2-yl)phenoxy]-9-[2-(2-phenylpropan-2-yl)-4-propan-2-ylphenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;toluene?
The canonical SMILES for 3-[2,4-bis(2-phenylpropan-2-yl)phenoxy]-9-[2-(2-phenylpropan-2-yl)-4-propan-2-ylphenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;toluene is CC(C)c1ccc(OP2OCC3(CO2)COP(Oc2ccc(C(C)(C)c4ccccc4)cc2C(C)(C)c2ccccc2)OC3)c(C(C)(C)c2ccccc2)c1.Cc1ccccc1.
What is the InChIKey of 3-[2,4-bis(2-phenylpropan-2-yl)phenoxy]-9-[2-(2-phenylpropan-2-yl)-4-propan-2-ylphenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;toluene?
The InChIKey is QUQCZIMRNHIUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54O6P2.C7H8/c1-34(2)35-24-26-42(40(28-35)45(5,6)37-20-14-10-15-21-37)52-54-48-30-47(31-49-54)32-50-55(51-33-47)53-43-27-25-39(44(3,4)36-18-12-9-13-19-36)29-41(43)46(7,8)38-22-16-11-17-23-38;1-7-5-3-2-4-6-7/h9-29,34H,30-33H2,1-8H3;2-6H,1H3.
What are the key properties of 3-[2,4-bis(2-phenylpropan-2-yl)phenoxy]-9-[2-(2-phenylpropan-2-yl)-4-propan-2-ylphenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;toluene?
3-[2,4-bis(2-phenylpropan-2-yl)phenoxy]-9-[2-(2-phenylpropan-2-yl)-4-propan-2-ylphenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;toluene has a molecular weight of 869.03 g/mol, XLogP of 14.77, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(2-phenylpropan-2-yl)phenoxy]-9-[2-(2-phenylpropan-2-yl)-4-propan-2-ylphenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;toluene is sourced from PubChem (CID 160523829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).