2-[(5-tert-butyl-2,3,4-triphenylphenoxy)-(5-tert-butyl-2,3,4-triphenylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol

C61H60O4 — CID 175169933

IUPAC2-[(5-tert-butyl-2,3,4-triphenylphenoxy)-(5-tert-butyl-2,3,4-triphenylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(C)(C)c1cc(OC(c2cc(C(C)(C)C)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)C(CO)(CO)CO)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C61H60O4/c1-59(2,3)49-37-48(52(42-25-13-7-14-26-42)56(46-33-21-11-22-34-46)53(49)43-27-15-8-16-28-43)58(61(39-62,40-63)41-64)65-51-38-50(60(4,5)6)54(44-29-17-9-18-30-44)57(47-35-23-12-24-36-47)55(51)45-31-19-10-20-32-45/h7-38,58,62-64H,39-41H2,1-6H3
InChIKeyQVSMOIJBSPHIES-UHFFFAOYSA-N
MW857.15 g/mol
LogP14.37
Rot. Bonds13

About 2-[(5-tert-butyl-2,3,4-triphenylphenoxy)-(5-tert-butyl-2,3,4-triphenylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol

2-[(5-tert-butyl-2,3,4-triphenylphenoxy)-(5-tert-butyl-2,3,4-triphenylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 175169933) has the molecular formula C61H60O4 and a molecular weight of 857.15 g/mol. Its IUPAC name is 2-[(5-tert-butyl-2,3,4-triphenylphenoxy)-(5-tert-butyl-2,3,4-triphenylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(5-tert-butyl-2,3,4-triphenylphenoxy)-(5-tert-butyl-2,3,4-triphenylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID175169933
Molecular FormulaC61H60O4
Molecular Weight857.15 g/mol
Exact Mass856.45
IUPAC Name2-[(5-tert-butyl-2,3,4-triphenylphenoxy)-(5-tert-butyl-2,3,4-triphenylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(C)(C)c1cc(OC(c2cc(C(C)(C)C)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)C(CO)(CO)CO)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C61H60O4/c1-59(2,3)49-37-48(52(42-25-13-7-14-26-42)56(46-33-21-11-22-34-46)53(49)43-27-15-8-16-28-43)58(61(39-62,40-63)41-64)65-51-38-50(60(4,5)6)54(44-29-17-9-18-30-44)57(47-35-23-12-24-36-47)55(51)45-31-19-10-20-32-45/h7-38,58,62-64H,39-41H2,1-6H3
InChIKeyQVSMOIJBSPHIES-UHFFFAOYSA-N
XLogP14.37
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.15
LogP ≤ 514.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-2,3,4-triphenylphenoxy)-(5-tert-butyl-2,3,4-triphenylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(5-tert-butyl-2,3,4-triphenylphenoxy)-(5-tert-butyl-2,3,4-triphenylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 175169933) is 2-[(5-tert-butyl-2,3,4-triphenylphenoxy)-(5-tert-butyl-2,3,4-triphenylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(5-tert-butyl-2,3,4-triphenylphenoxy)-(5-tert-butyl-2,3,4-triphenylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(5-tert-butyl-2,3,4-triphenylphenoxy)-(5-tert-butyl-2,3,4-triphenylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol is CC(C)(C)c1cc(OC(c2cc(C(C)(C)C)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)C(CO)(CO)CO)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[(5-tert-butyl-2,3,4-triphenylphenoxy)-(5-tert-butyl-2,3,4-triphenylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is QVSMOIJBSPHIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H60O4/c1-59(2,3)49-37-48(52(42-25-13-7-14-26-42)56(46-33-21-11-22-34-46)53(49)43-27-15-8-16-28-43)58(61(39-62,40-63)41-64)65-51-38-50(60(4,5)6)54(44-29-17-9-18-30-44)57(47-35-23-12-24-36-47)55(51)45-31-19-10-20-32-45/h7-38,58,62-64H,39-41H2,1-6H3.
What are the key properties of 2-[(5-tert-butyl-2,3,4-triphenylphenoxy)-(5-tert-butyl-2,3,4-triphenylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[(5-tert-butyl-2,3,4-triphenylphenoxy)-(5-tert-butyl-2,3,4-triphenylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 857.15 g/mol, XLogP of 14.37, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-2,3,4-triphenylphenoxy)-(5-tert-butyl-2,3,4-triphenylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 175169933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).