tris(4-methylphenyl) benzene-1,3,5-tricarboxylate

C30H24O6 — CID 54080093

IUPACtris(4-methylphenyl) benzene-1,3,5-tricarboxylate
SMILESCc1ccc(OC(=O)c2cc(C(=O)Oc3ccc(C)cc3)cc(C(=O)Oc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C30H24O6/c1-19-4-10-25(11-5-19)34-28(31)22-16-23(29(32)35-26-12-6-20(2)7-13-26)18-24(17-22)30(33)36-27-14-8-21(3)9-15-27/h4-18H,1-3H3
InChIKeyMMMGXCNMSSZGEG-UHFFFAOYSA-N
MW480.52 g/mol
LogP6.27
Rot. Bonds6

About tris(4-methylphenyl) benzene-1,3,5-tricarboxylate

tris(4-methylphenyl) benzene-1,3,5-tricarboxylate (PubChem CID 54080093) has the molecular formula C30H24O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is tris(4-methylphenyl) benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(4-methylphenyl) benzene-1,3,5-tricarboxylate
PubChem CID54080093
Molecular FormulaC30H24O6
Molecular Weight480.52 g/mol
Exact Mass480.16
IUPAC Nametris(4-methylphenyl) benzene-1,3,5-tricarboxylate
SMILESCc1ccc(OC(=O)c2cc(C(=O)Oc3ccc(C)cc3)cc(C(=O)Oc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C30H24O6/c1-19-4-10-25(11-5-19)34-28(31)22-16-23(29(32)35-26-12-6-20(2)7-13-26)18-24(17-22)30(33)36-27-14-8-21(3)9-15-27/h4-18H,1-3H3
InChIKeyMMMGXCNMSSZGEG-UHFFFAOYSA-N
XLogP6.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate
CID 58912231
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
(4-methylphenyl) 3,4-difluoro-5-methylbenzoate
CID 89257657
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
(4-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523

Frequently Asked Questions

What is the IUPAC name of tris(4-methylphenyl) benzene-1,3,5-tricarboxylate?
The IUPAC name of tris(4-methylphenyl) benzene-1,3,5-tricarboxylate (CID 54080093) is tris(4-methylphenyl) benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris(4-methylphenyl) benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris(4-methylphenyl) benzene-1,3,5-tricarboxylate is Cc1ccc(OC(=O)c2cc(C(=O)Oc3ccc(C)cc3)cc(C(=O)Oc3ccc(C)cc3)c2)cc1.
What is the InChIKey of tris(4-methylphenyl) benzene-1,3,5-tricarboxylate?
The InChIKey is MMMGXCNMSSZGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O6/c1-19-4-10-25(11-5-19)34-28(31)22-16-23(29(32)35-26-12-6-20(2)7-13-26)18-24(17-22)30(33)36-27-14-8-21(3)9-15-27/h4-18H,1-3H3.
What are the key properties of tris(4-methylphenyl) benzene-1,3,5-tricarboxylate?
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate has a molecular weight of 480.52 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methylphenyl) benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 54080093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).