2,4,6-tris(2,6-ditert-butyl-4-propylphenoxy)-1,3,5,2,4,6-trioxatriphosphinane

C51H81O6P3 — CID 23320532

IUPAC2,4,6-tris(2,6-ditert-butyl-4-propylphenoxy)-1,3,5,2,4,6-trioxatriphosphinane
SMILESCCCc1cc(C(C)(C)C)c(OP2OP(Oc3c(C(C)(C)C)cc(CCC)cc3C(C)(C)C)OP(Oc3c(C(C)(C)C)cc(CCC)cc3C(C)(C)C)O2)c(C(C)(C)C)c1
InChIInChI=1S/C51H81O6P3/c1-22-25-34-28-37(46(4,5)6)43(38(29-34)47(7,8)9)52-58-55-59(53-44-39(48(10,11)12)30-35(26-23-2)31-40(44)49(13,14)15)57-60(56-58)54-45-41(50(16,17)18)32-36(27-24-3)33-42(45)51(19,20)21/h28-33H,22-27H2,1-21H3
InChIKeyJZVVJLLWDKQPMT-UHFFFAOYSA-N
MW883.12 g/mol
LogP17.61
Rot. Bonds12

About 2,4,6-tris(2,6-ditert-butyl-4-propylphenoxy)-1,3,5,2,4,6-trioxatriphosphinane

2,4,6-tris(2,6-ditert-butyl-4-propylphenoxy)-1,3,5,2,4,6-trioxatriphosphinane (PubChem CID 23320532) has the molecular formula C51H81O6P3 and a molecular weight of 883.12 g/mol. Its IUPAC name is 2,4,6-tris(2,6-ditert-butyl-4-propylphenoxy)-1,3,5,2,4,6-trioxatriphosphinane.

Molecular Properties

Compound Name2,4,6-tris(2,6-ditert-butyl-4-propylphenoxy)-1,3,5,2,4,6-trioxatriphosphinane
PubChem CID23320532
Molecular FormulaC51H81O6P3
Molecular Weight883.12 g/mol
Exact Mass882.52
IUPAC Name2,4,6-tris(2,6-ditert-butyl-4-propylphenoxy)-1,3,5,2,4,6-trioxatriphosphinane
SMILESCCCc1cc(C(C)(C)C)c(OP2OP(Oc3c(C(C)(C)C)cc(CCC)cc3C(C)(C)C)OP(Oc3c(C(C)(C)C)cc(CCC)cc3C(C)(C)C)O2)c(C(C)(C)C)c1
InChIInChI=1S/C51H81O6P3/c1-22-25-34-28-37(46(4,5)6)43(38(29-34)47(7,8)9)52-58-55-59(53-44-39(48(10,11)12)30-35(26-23-2)31-40(44)49(13,14)15)57-60(56-58)54-45-41(50(16,17)18)32-36(27-24-3)33-42(45)51(19,20)21/h28-33H,22-27H2,1-21H3
InChIKeyJZVVJLLWDKQPMT-UHFFFAOYSA-N
XLogP17.61
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.12
LogP ≤ 517.61
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

(2,6-ditert-butyl-4-propylphenyl) formate
CID 123415611
methyl 3-[3,5-ditert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate
CID 58856269
octadecyl 3-[3,5-ditert-butyl-4-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate
CID 70403009
5-ethyl-5-propyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane
CID 71218588
1,3-ditert-butyl-5-pent-3-ynyl-2-propoxybenzene
CID 83938672
2,6-ditert-butyl-4-propylphenol;methyl formate
CID 145003703
2-tert-butyl-1-fluoro-4-propylbenzene
CID 139403848
4-(2,6-ditert-butyl-4-propylphenyl)phenol
CID 175331459
2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole
CID 14945673
1,3-ditert-butyl-5-ethyl-2-methoxybenzene;ethane
CID 143616670
octadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate
CID 18358564
3,9-bis(2,6-ditert-butyl-4-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 3601357

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(2,6-ditert-butyl-4-propylphenoxy)-1,3,5,2,4,6-trioxatriphosphinane?
The IUPAC name of 2,4,6-tris(2,6-ditert-butyl-4-propylphenoxy)-1,3,5,2,4,6-trioxatriphosphinane (CID 23320532) is 2,4,6-tris(2,6-ditert-butyl-4-propylphenoxy)-1,3,5,2,4,6-trioxatriphosphinane.
What is the SMILES notation for 2,4,6-tris(2,6-ditert-butyl-4-propylphenoxy)-1,3,5,2,4,6-trioxatriphosphinane?
The canonical SMILES for 2,4,6-tris(2,6-ditert-butyl-4-propylphenoxy)-1,3,5,2,4,6-trioxatriphosphinane is CCCc1cc(C(C)(C)C)c(OP2OP(Oc3c(C(C)(C)C)cc(CCC)cc3C(C)(C)C)OP(Oc3c(C(C)(C)C)cc(CCC)cc3C(C)(C)C)O2)c(C(C)(C)C)c1.
What is the InChIKey of 2,4,6-tris(2,6-ditert-butyl-4-propylphenoxy)-1,3,5,2,4,6-trioxatriphosphinane?
The InChIKey is JZVVJLLWDKQPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H81O6P3/c1-22-25-34-28-37(46(4,5)6)43(38(29-34)47(7,8)9)52-58-55-59(53-44-39(48(10,11)12)30-35(26-23-2)31-40(44)49(13,14)15)57-60(56-58)54-45-41(50(16,17)18)32-36(27-24-3)33-42(45)51(19,20)21/h28-33H,22-27H2,1-21H3.
What are the key properties of 2,4,6-tris(2,6-ditert-butyl-4-propylphenoxy)-1,3,5,2,4,6-trioxatriphosphinane?
2,4,6-tris(2,6-ditert-butyl-4-propylphenoxy)-1,3,5,2,4,6-trioxatriphosphinane has a molecular weight of 883.12 g/mol, XLogP of 17.61, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(2,6-ditert-butyl-4-propylphenoxy)-1,3,5,2,4,6-trioxatriphosphinane is sourced from PubChem (CID 23320532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).