tris[2-(2-ethylhexyl)-6-phenylphenyl] phosphate

C60H75O4P — CID 141000923

IUPACtris[2-(2-ethylhexyl)-6-phenylphenyl] phosphate
SMILESCCCCC(CC)Cc1cccc(-c2ccccc2)c1OP(=O)(Oc1c(CC(CC)CCCC)cccc1-c1ccccc1)Oc1c(CC(CC)CCCC)cccc1-c1ccccc1
InChIInChI=1S/C60H75O4P/c1-7-13-28-46(10-4)43-52-37-25-40-55(49-31-19-16-20-32-49)58(52)62-65(61,63-59-53(44-47(11-5)29-14-8-2)38-26-41-56(59)50-33-21-17-22-34-50)64-60-54(45-48(12-6)30-15-9-3)39-27-42-57(60)51-35-23-18-24-36-51/h16-27,31-42,46-48H,7-15,28-30,43-45H2,1-6H3
InChIKeyAKDDBKIPHJKWJF-UHFFFAOYSA-N
MW891.23 g/mol
LogP18.61
Rot. Bonds27

About tris[2-(2-ethylhexyl)-6-phenylphenyl] phosphate

tris[2-(2-ethylhexyl)-6-phenylphenyl] phosphate (PubChem CID 141000923) has the molecular formula C60H75O4P and a molecular weight of 891.23 g/mol. Its IUPAC name is tris[2-(2-ethylhexyl)-6-phenylphenyl] phosphate.

Molecular Properties

Compound Nametris[2-(2-ethylhexyl)-6-phenylphenyl] phosphate
PubChem CID141000923
Molecular FormulaC60H75O4P
Molecular Weight891.23 g/mol
Exact Mass890.54
IUPAC Nametris[2-(2-ethylhexyl)-6-phenylphenyl] phosphate
SMILESCCCCC(CC)Cc1cccc(-c2ccccc2)c1OP(=O)(Oc1c(CC(CC)CCCC)cccc1-c1ccccc1)Oc1c(CC(CC)CCCC)cccc1-c1ccccc1
InChIInChI=1S/C60H75O4P/c1-7-13-28-46(10-4)43-52-37-25-40-55(49-31-19-16-20-32-49)58(52)62-65(61,63-59-53(44-47(11-5)29-14-8-2)38-26-41-56(59)50-33-21-17-22-34-50)64-60-54(45-48(12-6)30-15-9-3)39-27-42-57(60)51-35-23-18-24-36-51/h16-27,31-42,46-48H,7-15,28-30,43-45H2,1-6H3
InChIKeyAKDDBKIPHJKWJF-UHFFFAOYSA-N
XLogP18.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.23
LogP ≤ 518.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-tetrakis(2-ethylhexyl)-5-phenylbenzene
CID 173144517
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
3-(2-ethylhexyl)-2-phenylbenzonitrile
CID 91192220
4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole
CID 139386504
1-(2-ethylhexyl)-2-methoxybenzene
CID 160716483
1-(2-ethylhexoxy)-4-phenylquinolin-1-ium
CID 58091757
diphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate
CID 22463036
2-ethylhexyl diphenyl phosphate;phosphoric acid
CID 172820434
1-(2-ethylhexoxy)-4-methoxy-2,5-diphenylbenzene
CID 86054724
ethoxy 2-(2-ethylhexyl)benzenecarboperoxoate
CID 57085110
2-ethylhexoxy(phenyl)phosphinic acid
CID 14299722
[2,6-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-hydroxyphenyl] acetate
CID 132838971

Frequently Asked Questions

What is the IUPAC name of tris[2-(2-ethylhexyl)-6-phenylphenyl] phosphate?
The IUPAC name of tris[2-(2-ethylhexyl)-6-phenylphenyl] phosphate (CID 141000923) is tris[2-(2-ethylhexyl)-6-phenylphenyl] phosphate.
What is the SMILES notation for tris[2-(2-ethylhexyl)-6-phenylphenyl] phosphate?
The canonical SMILES for tris[2-(2-ethylhexyl)-6-phenylphenyl] phosphate is CCCCC(CC)Cc1cccc(-c2ccccc2)c1OP(=O)(Oc1c(CC(CC)CCCC)cccc1-c1ccccc1)Oc1c(CC(CC)CCCC)cccc1-c1ccccc1.
What is the InChIKey of tris[2-(2-ethylhexyl)-6-phenylphenyl] phosphate?
The InChIKey is AKDDBKIPHJKWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H75O4P/c1-7-13-28-46(10-4)43-52-37-25-40-55(49-31-19-16-20-32-49)58(52)62-65(61,63-59-53(44-47(11-5)29-14-8-2)38-26-41-56(59)50-33-21-17-22-34-50)64-60-54(45-48(12-6)30-15-9-3)39-27-42-57(60)51-35-23-18-24-36-51/h16-27,31-42,46-48H,7-15,28-30,43-45H2,1-6H3.
What are the key properties of tris[2-(2-ethylhexyl)-6-phenylphenyl] phosphate?
tris[2-(2-ethylhexyl)-6-phenylphenyl] phosphate has a molecular weight of 891.23 g/mol, XLogP of 18.61, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(2-ethylhexyl)-6-phenylphenyl] phosphate is sourced from PubChem (CID 141000923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).