tris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate

C60H51N3O9 — CID 102025560

IUPACtris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate
SMILESCC(COC(=O)c1cc(C(=O)OCC(C)COc2ccc(-c3ccc(C#N)cc3)cc2)cc(C(=O)OCC(C)COc2ccc(-c3ccc(C#N)cc3)cc2)c1)COc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C60H51N3O9/c1-40(34-67-55-22-16-49(17-23-55)46-10-4-43(31-61)5-11-46)37-70-58(64)52-28-53(59(65)71-38-41(2)35-68-56-24-18-50(19-25-56)47-12-6-44(32-62)7-13-47)30-54(29-52)60(66)72-39-42(3)36-69-57-26-20-51(21-27-57)48-14-8-45(33-63)9-15-48/h4-30,40-42H,34-39H2,1-3H3
InChIKeyQLHQWZROQDRCEE-UHFFFAOYSA-N
MW958.08 g/mol
LogP11.92
Rot. Bonds21

About tris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate

tris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate (PubChem CID 102025560) has the molecular formula C60H51N3O9 and a molecular weight of 958.08 g/mol. Its IUPAC name is tris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate
PubChem CID102025560
Molecular FormulaC60H51N3O9
Molecular Weight958.08 g/mol
Exact Mass957.36
IUPAC Nametris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate
SMILESCC(COC(=O)c1cc(C(=O)OCC(C)COc2ccc(-c3ccc(C#N)cc3)cc2)cc(C(=O)OCC(C)COc2ccc(-c3ccc(C#N)cc3)cc2)c1)COc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C60H51N3O9/c1-40(34-67-55-22-16-49(17-23-55)46-10-4-43(31-61)5-11-46)37-70-58(64)52-28-53(59(65)71-38-41(2)35-68-56-24-18-50(19-25-56)47-12-6-44(32-62)7-13-47)30-54(29-52)60(66)72-39-42(3)36-69-57-26-20-51(21-27-57)48-14-8-45(33-63)9-15-48/h4-30,40-42H,34-39H2,1-3H3
InChIKeyQLHQWZROQDRCEE-UHFFFAOYSA-N
XLogP11.92
TPSA177.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.08
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate
CID 59271093
bis[3-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]-2-methylpropyl] 5-[3-[4-[[4-(4-isocyanophenyl)phenyl]peroxymethyl]phenoxy]propylperoxymethyl]benzene-1,3-dicarboxylate
CID 59271104
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
(2R)-3-(4-cyanophenoxy)-2-methylpropanamide
CID 70943065
diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
CID 7643441
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
CID 19742449
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
CID 102136783
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate
CID 67196002
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate
CID 101431049
[4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate
CID 158247911

Frequently Asked Questions

What is the IUPAC name of tris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate?
The IUPAC name of tris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate (CID 102025560) is tris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate is CC(COC(=O)c1cc(C(=O)OCC(C)COc2ccc(-c3ccc(C#N)cc3)cc2)cc(C(=O)OCC(C)COc2ccc(-c3ccc(C#N)cc3)cc2)c1)COc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of tris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate?
The InChIKey is QLHQWZROQDRCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H51N3O9/c1-40(34-67-55-22-16-49(17-23-55)46-10-4-43(31-61)5-11-46)37-70-58(64)52-28-53(59(65)71-38-41(2)35-68-56-24-18-50(19-25-56)47-12-6-44(32-62)7-13-47)30-54(29-52)60(66)72-39-42(3)36-69-57-26-20-51(21-27-57)48-14-8-45(33-63)9-15-48/h4-30,40-42H,34-39H2,1-3H3.
What are the key properties of tris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate?
tris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate has a molecular weight of 958.08 g/mol, XLogP of 11.92, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 102025560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).