[4-(2-phenylpropan-2-yl)phenoxy]-(2-propylheptoxy)phosphane;[4-(2-phenylpropan-2-yl)phenyl] bis(2-propylheptyl) phosphite

C60H94O5P2 — CID 158586699

IUPAC[4-(2-phenylpropan-2-yl)phenoxy]-(2-propylheptoxy)phosphane;[4-(2-phenylpropan-2-yl)phenyl] bis(2-propylheptyl) phosphite
SMILESCCCCCC(CCC)COP(OCC(CCC)CCCCC)Oc1ccc(C(C)(C)c2ccccc2)cc1.CCCCCC(CCC)COPOc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C35H57O3P.C25H37O2P/c1-7-11-14-20-30(18-9-3)28-36-39(37-29-31(19-10-4)21-15-12-8-2)38-34-26-24-33(25-27-34)35(5,6)32-22-16-13-17-23-32;1-5-7-9-13-21(12-6-2)20-26-28-27-24-18-16-23(17-19-24)25(3,4)22-14-10-8-11-15-22/h13,16-17,22-27,30-31H,7-12,14-15,18-21,28-29H2,1-6H3;8,10-11,14-19,21,28H,5-7,9,12-13,20H2,1-4H3
InChIKeyHTXMBTBNRGMZIC-UHFFFAOYSA-N
MW957.36 g/mol
LogP19.56
Rot. Bonds35

About [4-(2-phenylpropan-2-yl)phenoxy]-(2-propylheptoxy)phosphane;[4-(2-phenylpropan-2-yl)phenyl] bis(2-propylheptyl) phosphite

[4-(2-phenylpropan-2-yl)phenoxy]-(2-propylheptoxy)phosphane;[4-(2-phenylpropan-2-yl)phenyl] bis(2-propylheptyl) phosphite (PubChem CID 158586699) has the molecular formula C60H94O5P2 and a molecular weight of 957.36 g/mol. Its IUPAC name is [4-(2-phenylpropan-2-yl)phenoxy]-(2-propylheptoxy)phosphane;[4-(2-phenylpropan-2-yl)phenyl] bis(2-propylheptyl) phosphite.

Molecular Properties

Compound Name[4-(2-phenylpropan-2-yl)phenoxy]-(2-propylheptoxy)phosphane;[4-(2-phenylpropan-2-yl)phenyl] bis(2-propylheptyl) phosphite
PubChem CID158586699
Molecular FormulaC60H94O5P2
Molecular Weight957.36 g/mol
Exact Mass956.66
IUPAC Name[4-(2-phenylpropan-2-yl)phenoxy]-(2-propylheptoxy)phosphane;[4-(2-phenylpropan-2-yl)phenyl] bis(2-propylheptyl) phosphite
SMILESCCCCCC(CCC)COP(OCC(CCC)CCCCC)Oc1ccc(C(C)(C)c2ccccc2)cc1.CCCCCC(CCC)COPOc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C35H57O3P.C25H37O2P/c1-7-11-14-20-30(18-9-3)28-36-39(37-29-31(19-10-4)21-15-12-8-2)38-34-26-24-33(25-27-34)35(5,6)32-22-16-13-17-23-32;1-5-7-9-13-21(12-6-2)20-26-28-27-24-18-16-23(17-19-24)25(3,4)22-14-10-8-11-15-22/h13,16-17,22-27,30-31H,7-12,14-15,18-21,28-29H2,1-6H3;8,10-11,14-19,21,28H,5-7,9,12-13,20H2,1-4H3
InChIKeyHTXMBTBNRGMZIC-UHFFFAOYSA-N
XLogP19.56
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.36
LogP ≤ 519.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexoxy(phenoxy)phosphane
CID 23385803
[(E)-octadec-9-enoxy]-[4-(2-phenylpropan-2-yl)phenoxy]phosphane
CID 58388385
[(E)-octadec-9-enyl] bis[4-(2-phenylpropan-2-yl)phenyl] phosphite
CID 126572970
bis(2-decoxydecyl) phenyl phosphite
CID 101311866
phenyl bis(2-undecoxyundecyl) phosphite
CID 101311877
(4-tert-butylphenyl) didodecyl phosphite
CID 59608946
tris(2-hexyldecyl) phosphite
CID 22752938
diphenyl 2-undecoxyundecyl phosphite
CID 101311940
1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-hexyl-4-[2-(4-hexylphenyl)propan-2-yl]benzene;1-methoxy-4-(2-phenylpropan-2-yl)benzene;1-octyl-4-[2-(4-octylphenyl)propan-2-yl]benzene
CID 123210298
phenyl bis(4-tridecoxytridecyl) phosphite
CID 101311900
phenyl bis(12-tridecoxytridecyl) phosphite
CID 101311892
bis(3-dodecoxy-2-hydroxypropyl) phenyl phosphite
CID 54054497

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylpropan-2-yl)phenoxy]-(2-propylheptoxy)phosphane;[4-(2-phenylpropan-2-yl)phenyl] bis(2-propylheptyl) phosphite?
The IUPAC name of [4-(2-phenylpropan-2-yl)phenoxy]-(2-propylheptoxy)phosphane;[4-(2-phenylpropan-2-yl)phenyl] bis(2-propylheptyl) phosphite (CID 158586699) is [4-(2-phenylpropan-2-yl)phenoxy]-(2-propylheptoxy)phosphane;[4-(2-phenylpropan-2-yl)phenyl] bis(2-propylheptyl) phosphite.
What is the SMILES notation for [4-(2-phenylpropan-2-yl)phenoxy]-(2-propylheptoxy)phosphane;[4-(2-phenylpropan-2-yl)phenyl] bis(2-propylheptyl) phosphite?
The canonical SMILES for [4-(2-phenylpropan-2-yl)phenoxy]-(2-propylheptoxy)phosphane;[4-(2-phenylpropan-2-yl)phenyl] bis(2-propylheptyl) phosphite is CCCCCC(CCC)COP(OCC(CCC)CCCCC)Oc1ccc(C(C)(C)c2ccccc2)cc1.CCCCCC(CCC)COPOc1ccc(C(C)(C)c2ccccc2)cc1.
What is the InChIKey of [4-(2-phenylpropan-2-yl)phenoxy]-(2-propylheptoxy)phosphane;[4-(2-phenylpropan-2-yl)phenyl] bis(2-propylheptyl) phosphite?
The InChIKey is HTXMBTBNRGMZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57O3P.C25H37O2P/c1-7-11-14-20-30(18-9-3)28-36-39(37-29-31(19-10-4)21-15-12-8-2)38-34-26-24-33(25-27-34)35(5,6)32-22-16-13-17-23-32;1-5-7-9-13-21(12-6-2)20-26-28-27-24-18-16-23(17-19-24)25(3,4)22-14-10-8-11-15-22/h13,16-17,22-27,30-31H,7-12,14-15,18-21,28-29H2,1-6H3;8,10-11,14-19,21,28H,5-7,9,12-13,20H2,1-4H3.
What are the key properties of [4-(2-phenylpropan-2-yl)phenoxy]-(2-propylheptoxy)phosphane;[4-(2-phenylpropan-2-yl)phenyl] bis(2-propylheptyl) phosphite?
[4-(2-phenylpropan-2-yl)phenoxy]-(2-propylheptoxy)phosphane;[4-(2-phenylpropan-2-yl)phenyl] bis(2-propylheptyl) phosphite has a molecular weight of 957.36 g/mol, XLogP of 19.56, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylpropan-2-yl)phenoxy]-(2-propylheptoxy)phosphane;[4-(2-phenylpropan-2-yl)phenyl] bis(2-propylheptyl) phosphite is sourced from PubChem (CID 158586699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).