9-phenoxy-3-[4-[2-[4-[(9-phenoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-3-yl)oxy]phenyl]propan-2-yl]phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

C37H40O12P4 — CID 101125084

IUPAC9-phenoxy-3-[4-[2-[4-[(9-phenoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-3-yl)oxy]phenyl]propan-2-yl]phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCC(C)(c1ccc(OP2OCC3(COP(Oc4ccccc4)OC3)CO2)cc1)c1ccc(OP2OCC3(COP(Oc4ccccc4)OC3)CO2)cc1
InChIInChI=1S/C37H40O12P4/c1-35(2,29-13-17-33(18-14-29)48-52-42-25-36(26-43-52)21-38-50(39-22-36)46-31-9-5-3-6-10-31)30-15-19-34(20-16-30)49-53-44-27-37(28-45-53)23-40-51(41-24-37)47-32-11-7-4-8-12-32/h3-20H,21-28H2,1-2H3
InChIKeyKAPTVYKGBXYHSV-UHFFFAOYSA-N
MW800.61 g/mol
LogP10.00
Rot. Bonds10

About 9-phenoxy-3-[4-[2-[4-[(9-phenoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-3-yl)oxy]phenyl]propan-2-yl]phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

9-phenoxy-3-[4-[2-[4-[(9-phenoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-3-yl)oxy]phenyl]propan-2-yl]phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (PubChem CID 101125084) has the molecular formula C37H40O12P4 and a molecular weight of 800.61 g/mol. Its IUPAC name is 9-phenoxy-3-[4-[2-[4-[(9-phenoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-3-yl)oxy]phenyl]propan-2-yl]phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.

Molecular Properties

Compound Name9-phenoxy-3-[4-[2-[4-[(9-phenoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-3-yl)oxy]phenyl]propan-2-yl]phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
PubChem CID101125084
Molecular FormulaC37H40O12P4
Molecular Weight800.61 g/mol
Exact Mass800.15
IUPAC Name9-phenoxy-3-[4-[2-[4-[(9-phenoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-3-yl)oxy]phenyl]propan-2-yl]phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCC(C)(c1ccc(OP2OCC3(COP(Oc4ccccc4)OC3)CO2)cc1)c1ccc(OP2OCC3(COP(Oc4ccccc4)OC3)CO2)cc1
InChIInChI=1S/C37H40O12P4/c1-35(2,29-13-17-33(18-14-29)48-52-42-25-36(26-43-52)21-38-50(39-22-36)46-31-9-5-3-6-10-31)30-15-19-34(20-16-30)49-53-44-27-37(28-45-53)23-40-51(41-24-37)47-32-11-7-4-8-12-32/h3-20H,21-28H2,1-2H3
InChIKeyKAPTVYKGBXYHSV-UHFFFAOYSA-N
XLogP10.00
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.61
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-phenoxy-3-[4-[2-[4-[(9-phenoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-3-yl)oxy]phenyl]propan-2-yl]phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The IUPAC name of 9-phenoxy-3-[4-[2-[4-[(9-phenoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-3-yl)oxy]phenyl]propan-2-yl]phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (CID 101125084) is 9-phenoxy-3-[4-[2-[4-[(9-phenoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-3-yl)oxy]phenyl]propan-2-yl]phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.
What is the SMILES notation for 9-phenoxy-3-[4-[2-[4-[(9-phenoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-3-yl)oxy]phenyl]propan-2-yl]phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The canonical SMILES for 9-phenoxy-3-[4-[2-[4-[(9-phenoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-3-yl)oxy]phenyl]propan-2-yl]phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is CC(C)(c1ccc(OP2OCC3(COP(Oc4ccccc4)OC3)CO2)cc1)c1ccc(OP2OCC3(COP(Oc4ccccc4)OC3)CO2)cc1.
What is the InChIKey of 9-phenoxy-3-[4-[2-[4-[(9-phenoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-3-yl)oxy]phenyl]propan-2-yl]phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The InChIKey is KAPTVYKGBXYHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40O12P4/c1-35(2,29-13-17-33(18-14-29)48-52-42-25-36(26-43-52)21-38-50(39-22-36)46-31-9-5-3-6-10-31)30-15-19-34(20-16-30)49-53-44-27-37(28-45-53)23-40-51(41-24-37)47-32-11-7-4-8-12-32/h3-20H,21-28H2,1-2H3.
What are the key properties of 9-phenoxy-3-[4-[2-[4-[(9-phenoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-3-yl)oxy]phenyl]propan-2-yl]phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
9-phenoxy-3-[4-[2-[4-[(9-phenoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-3-yl)oxy]phenyl]propan-2-yl]phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane has a molecular weight of 800.61 g/mol, XLogP of 10.00, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenoxy-3-[4-[2-[4-[(9-phenoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-3-yl)oxy]phenyl]propan-2-yl]phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is sourced from PubChem (CID 101125084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).