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

C53H58O6P2 — CID 59029587

IUPAC3,9-bis[2,4-bis(3-phenylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESc1ccc(CCCc2ccc(OP3OCC4(CO3)COP(Oc3ccc(CCCc5ccccc5)cc3CCCc3ccccc3)OC4)c(CCCc3ccccc3)c2)cc1
InChIInChI=1S/C53H58O6P2/c1-5-17-43(18-6-1)25-13-29-47-33-35-51(49(37-47)31-15-27-45-21-9-3-10-22-45)58-60-54-39-53(40-55-60)41-56-61(57-42-53)59-52-36-34-48(30-14-26-44-19-7-2-8-20-44)38-50(52)32-16-28-46-23-11-4-12-24-46/h1-12,17-24,33-38H,13-16,25-32,39-42H2
InChIKeyUYGFNIXDBPTJRI-UHFFFAOYSA-N
MW852.99 g/mol
LogP13.38
Rot. Bonds20

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

3,9-bis[2,4-bis(3-phenylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (PubChem CID 59029587) has the molecular formula C53H58O6P2 and a molecular weight of 852.99 g/mol. Its IUPAC name is 3,9-bis[2,4-bis(3-phenylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis[2,4-bis(3-phenylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
PubChem CID59029587
Molecular FormulaC53H58O6P2
Molecular Weight852.99 g/mol
Exact Mass852.37
IUPAC Name3,9-bis[2,4-bis(3-phenylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESc1ccc(CCCc2ccc(OP3OCC4(CO3)COP(Oc3ccc(CCCc5ccccc5)cc3CCCc3ccccc3)OC4)c(CCCc3ccccc3)c2)cc1
InChIInChI=1S/C53H58O6P2/c1-5-17-43(18-6-1)25-13-29-47-33-35-51(49(37-47)31-15-27-45-21-9-3-10-22-45)58-60-54-39-53(40-55-60)41-56-61(57-42-53)59-52-36-34-48(30-14-26-44-19-7-2-8-20-44)38-50(52)32-16-28-46-23-11-4-12-24-46/h1-12,17-24,33-38H,13-16,25-32,39-42H2
InChIKeyUYGFNIXDBPTJRI-UHFFFAOYSA-N
XLogP13.38
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.99
LogP ≤ 513.38
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-nonylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 14121745
1,4-bis(3-phenylpropyl)benzene
CID 59467322
1,3-bis(2-phenylethyl)benzene;1,4-bis(2-phenylethyl)benzene;1,3-bis(3-phenylpropyl)benzene;1,4-bis(3-phenylpropyl)benzene
CID 161066607
CID 159131095
CID 159131095
3-[4-methoxy-3-(4-phenylbutyl)phenyl]-3,4-dihydropyran-2-one
CID 22340601
3,9-bis[2,6-bis(2,2-dimethylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 130297263
4-phenylbutylbenzene
CID 141301927
4,4-dimethyl-2-(3-phenylpropyl)-5H-1,3-oxazole
CID 10727505
[2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane
CID 68692606
1-benzyl-2,8-bis(2,4-ditert-butylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane
CID 19742179
1-phenyl-3-(3-phenylpropyl)benzene
CID 153492299
tris(2,4-dibutylphenyl) phosphite
CID 10974297

Frequently Asked Questions

What is the IUPAC name of 3,9-bis[2,4-bis(3-phenylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The IUPAC name of 3,9-bis[2,4-bis(3-phenylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (CID 59029587) is 3,9-bis[2,4-bis(3-phenylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis[2,4-bis(3-phenylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis[2,4-bis(3-phenylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is c1ccc(CCCc2ccc(OP3OCC4(CO3)COP(Oc3ccc(CCCc5ccccc5)cc3CCCc3ccccc3)OC4)c(CCCc3ccccc3)c2)cc1.
What is the InChIKey of 3,9-bis[2,4-bis(3-phenylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The InChIKey is UYGFNIXDBPTJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58O6P2/c1-5-17-43(18-6-1)25-13-29-47-33-35-51(49(37-47)31-15-27-45-21-9-3-10-22-45)58-60-54-39-53(40-55-60)41-56-61(57-42-53)59-52-36-34-48(30-14-26-44-19-7-2-8-20-44)38-50(52)32-16-28-46-23-11-4-12-24-46/h1-12,17-24,33-38H,13-16,25-32,39-42H2.
What are the key properties of 3,9-bis[2,4-bis(3-phenylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
3,9-bis[2,4-bis(3-phenylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane has a molecular weight of 852.99 g/mol, XLogP of 13.38, 20 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(3-phenylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is sourced from PubChem (CID 59029587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).