(2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-1-dihydroxyphosphanyloxy-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl]benzoate

C63H94O12P2 — CID 18358645

IUPAC(2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-1-dihydroxyphosphanyloxy-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl]benzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2cc(C(C)(C)C)c(C(OP(O)O)(c3c(C(C)(C)C)cc(C(=O)Oc4ccc(C(C)(C)C)cc4C(C)(C)C)cc3C(C)(C)C)C(CO)(CO)COP(O)O)c(C(C)(C)C)c2)c(C(C)(C)C)c1
InChIInChI=1S/C63H94O12P2/c1-54(2,3)40-25-27-48(42(33-40)56(7,8)9)73-52(66)38-29-44(58(13,14)15)50(45(30-38)59(16,17)18)63(75-77(70)71,62(35-64,36-65)37-72-76(68)69)51-46(60(19,20)21)31-39(32-47(51)61(22,23)24)53(67)74-49-28-26-41(55(4,5)6)34-43(49)57(10,11)12/h25-34,64-65,68-71H,35-37H2,1-24H3
InChIKeyKNJQCUXGURYYFV-UHFFFAOYSA-N
MW1105.38 g/mol
LogP14.18
Rot. Bonds14

About (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-1-dihydroxyphosphanyloxy-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl]benzoate

(2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-1-dihydroxyphosphanyloxy-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl]benzoate (PubChem CID 18358645) has the molecular formula C63H94O12P2 and a molecular weight of 1105.38 g/mol. Its IUPAC name is (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-1-dihydroxyphosphanyloxy-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl]benzoate.

Molecular Properties

Compound Name(2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-1-dihydroxyphosphanyloxy-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl]benzoate
PubChem CID18358645
Molecular FormulaC63H94O12P2
Molecular Weight1105.38 g/mol
Exact Mass1104.62
IUPAC Name(2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-1-dihydroxyphosphanyloxy-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl]benzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2cc(C(C)(C)C)c(C(OP(O)O)(c3c(C(C)(C)C)cc(C(=O)Oc4ccc(C(C)(C)C)cc4C(C)(C)C)cc3C(C)(C)C)C(CO)(CO)COP(O)O)c(C(C)(C)C)c2)c(C(C)(C)C)c1
InChIInChI=1S/C63H94O12P2/c1-54(2,3)40-25-27-48(42(33-40)56(7,8)9)73-52(66)38-29-44(58(13,14)15)50(45(30-38)59(16,17)18)63(75-77(70)71,62(35-64,36-65)37-72-76(68)69)51-46(60(19,20)21)31-39(32-47(51)61(22,23)24)53(67)74-49-28-26-41(55(4,5)6)34-43(49)57(10,11)12/h25-34,64-65,68-71H,35-37H2,1-24H3
InChIKeyKNJQCUXGURYYFV-UHFFFAOYSA-N
XLogP14.18
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001105.38
LogP ≤ 514.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-1-dihydroxyphosphanyloxy-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-1-dihydroxyphosphanyloxy-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl]benzoate?
The IUPAC name of (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-1-dihydroxyphosphanyloxy-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl]benzoate (CID 18358645) is (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-1-dihydroxyphosphanyloxy-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl]benzoate.
What is the SMILES notation for (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-1-dihydroxyphosphanyloxy-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl]benzoate?
The canonical SMILES for (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-1-dihydroxyphosphanyloxy-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl]benzoate is CC(C)(C)c1ccc(OC(=O)c2cc(C(C)(C)C)c(C(OP(O)O)(c3c(C(C)(C)C)cc(C(=O)Oc4ccc(C(C)(C)C)cc4C(C)(C)C)cc3C(C)(C)C)C(CO)(CO)COP(O)O)c(C(C)(C)C)c2)c(C(C)(C)C)c1.
What is the InChIKey of (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-1-dihydroxyphosphanyloxy-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl]benzoate?
The InChIKey is KNJQCUXGURYYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H94O12P2/c1-54(2,3)40-25-27-48(42(33-40)56(7,8)9)73-52(66)38-29-44(58(13,14)15)50(45(30-38)59(16,17)18)63(75-77(70)71,62(35-64,36-65)37-72-76(68)69)51-46(60(19,20)21)31-39(32-47(51)61(22,23)24)53(67)74-49-28-26-41(55(4,5)6)34-43(49)57(10,11)12/h25-34,64-65,68-71H,35-37H2,1-24H3.
What are the key properties of (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-1-dihydroxyphosphanyloxy-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl]benzoate?
(2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-1-dihydroxyphosphanyloxy-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl]benzoate has a molecular weight of 1105.38 g/mol, XLogP of 14.18, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-1-dihydroxyphosphanyloxy-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl]benzoate is sourced from PubChem (CID 18358645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).