tris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate

C42H27N3O6 — CID 126638838

IUPACtris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate
SMILESO=C(Oc1ccc(-c2ccccc2)nc1)c1cc(C(=O)Oc2ccc(-c3ccccc3)nc2)cc(C(=O)Oc2ccc(-c3ccccc3)nc2)c1
InChIInChI=1S/C42H27N3O6/c46-40(49-34-16-19-37(43-25-34)28-10-4-1-5-11-28)31-22-32(41(47)50-35-17-20-38(44-26-35)29-12-6-2-7-13-29)24-33(23-31)42(48)51-36-18-21-39(45-27-36)30-14-8-3-9-15-30/h1-27H
InChIKeyHPXLWTIGNGMHMX-UHFFFAOYSA-N
MW669.69 g/mol
LogP8.53
Rot. Bonds9

About tris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate

tris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate (PubChem CID 126638838) has the molecular formula C42H27N3O6 and a molecular weight of 669.69 g/mol. Its IUPAC name is tris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate
PubChem CID126638838
Molecular FormulaC42H27N3O6
Molecular Weight669.69 g/mol
Exact Mass669.19
IUPAC Nametris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate
SMILESO=C(Oc1ccc(-c2ccccc2)nc1)c1cc(C(=O)Oc2ccc(-c3ccccc3)nc2)cc(C(=O)Oc2ccc(-c3ccccc3)nc2)c1
InChIInChI=1S/C42H27N3O6/c46-40(49-34-16-19-37(43-25-34)28-10-4-1-5-11-28)31-22-32(41(47)50-35-17-20-38(44-26-35)29-12-6-2-7-13-29)24-33(23-31)42(48)51-36-18-21-39(45-27-36)30-14-8-3-9-15-30/h1-27H
InChIKeyHPXLWTIGNGMHMX-UHFFFAOYSA-N
XLogP8.53
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.69
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate
CID 126638828
3-O-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl] 1-O-(6-phenyl-3-pyridinyl) 5-chlorobenzene-1,3-dicarboxylate
CID 142296762
tris[6-(4-phenylphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate
CID 134178810
[4-(5-phenyl-1,2-oxazol-3-yl)phenyl] benzoate
CID 144750288
(6-phenyl-3-pyridinyl)oxyboronic acid
CID 71236439
(6-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 101475551
[4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate
CID 153305203
diphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate
CID 175158628
tripyridin-3-yl benzene-1,3,5-tricarboxylate
CID 102031459
phenyl-(6-phenyl-3-pyridinyl)methanone
CID 10890606
[6-(4-butoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624232
iridium(3+);tris[6-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-3-pyridinyl] benzene-1,3,5-tricarboxylate
CID 140904753

Frequently Asked Questions

What is the IUPAC name of tris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate?
The IUPAC name of tris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate (CID 126638838) is tris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate is O=C(Oc1ccc(-c2ccccc2)nc1)c1cc(C(=O)Oc2ccc(-c3ccccc3)nc2)cc(C(=O)Oc2ccc(-c3ccccc3)nc2)c1.
What is the InChIKey of tris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate?
The InChIKey is HPXLWTIGNGMHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3O6/c46-40(49-34-16-19-37(43-25-34)28-10-4-1-5-11-28)31-22-32(41(47)50-35-17-20-38(44-26-35)29-12-6-2-7-13-29)24-33(23-31)42(48)51-36-18-21-39(45-27-36)30-14-8-3-9-15-30/h1-27H.
What are the key properties of tris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate?
tris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate has a molecular weight of 669.69 g/mol, XLogP of 8.53, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 126638838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).