tris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate

C54H33N3O6 — CID 126638828

IUPACtris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate
SMILESO=C(Oc1ccc(-c2cc3ccccc3cn2)cc1)c1cc(C(=O)Oc2ccc(-c3cc4ccccc4cn3)cc2)cc(C(=O)Oc2ccc(-c3cc4ccccc4cn3)cc2)c1
InChIInChI=1S/C54H33N3O6/c58-52(61-46-19-13-34(14-20-46)49-28-37-7-1-4-10-40(37)31-55-49)43-25-44(53(59)62-47-21-15-35(16-22-47)50-29-38-8-2-5-11-41(38)32-56-50)27-45(26-43)54(60)63-48-23-17-36(18-24-48)51-30-39-9-3-6-12-42(39)33-57-51/h1-33H
InChIKeyILHGGMIMAFHWKL-UHFFFAOYSA-N
MW819.87 g/mol
LogP11.99
Rot. Bonds9

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

tris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate (PubChem CID 126638828) has the molecular formula C54H33N3O6 and a molecular weight of 819.87 g/mol. Its IUPAC name is tris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate
PubChem CID126638828
Molecular FormulaC54H33N3O6
Molecular Weight819.87 g/mol
Exact Mass819.24
IUPAC Nametris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate
SMILESO=C(Oc1ccc(-c2cc3ccccc3cn2)cc1)c1cc(C(=O)Oc2ccc(-c3cc4ccccc4cn3)cc2)cc(C(=O)Oc2ccc(-c3cc4ccccc4cn3)cc2)c1
InChIInChI=1S/C54H33N3O6/c58-52(61-46-19-13-34(14-20-46)49-28-37-7-1-4-10-40(37)31-55-49)43-25-44(53(59)62-47-21-15-35(16-22-47)50-29-38-8-2-5-11-41(38)32-56-50)27-45(26-43)54(60)63-48-23-17-36(18-24-48)51-30-39-9-3-6-12-42(39)33-57-51/h1-33H
InChIKeyILHGGMIMAFHWKL-UHFFFAOYSA-N
XLogP11.99
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.87
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate
CID 126638838
[4-[6-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 3,5-ditert-butylbenzoate
CID 3094932
(4-quinoxalin-2-ylphenyl) 4-methylbenzoate
CID 1115480
[4-[4-(3,5-dihydroxybenzoyl)oxyphenyl]phenyl] 3,5-dihydroxybenzoate
CID 25157965
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
[4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate
CID 153305203
3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
CID 118582488
diphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate
CID 175158628
tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate
CID 67301164
3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 118543537
3-azulen-2-ylisoquinoline
CID 139326489
[4-(5-phenyl-1,2-oxazol-3-yl)phenyl] benzoate
CID 144750288

Frequently Asked Questions

What is the IUPAC name of tris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate?
The IUPAC name of tris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate (CID 126638828) is tris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate is O=C(Oc1ccc(-c2cc3ccccc3cn2)cc1)c1cc(C(=O)Oc2ccc(-c3cc4ccccc4cn3)cc2)cc(C(=O)Oc2ccc(-c3cc4ccccc4cn3)cc2)c1.
What is the InChIKey of tris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate?
The InChIKey is ILHGGMIMAFHWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3O6/c58-52(61-46-19-13-34(14-20-46)49-28-37-7-1-4-10-40(37)31-55-49)43-25-44(53(59)62-47-21-15-35(16-22-47)50-29-38-8-2-5-11-41(38)32-56-50)27-45(26-43)54(60)63-48-23-17-36(18-24-48)51-30-39-9-3-6-12-42(39)33-57-51/h1-33H.
What are the key properties of tris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate?
tris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate has a molecular weight of 819.87 g/mol, XLogP of 11.99, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 126638828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).