tris[6-(4-methoxyphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate

C45H39N3O9 — CID 134179273

IUPACtris[6-(4-methoxyphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate
SMILESCOc1ccc(-c2ccc(OC(=O)C3CC(C(=O)Oc4ccc(-c5ccc(OC)cc5)nc4)CC(C(=O)Oc4ccc(-c5ccc(OC)cc5)nc4)C3)cn2)cc1
InChIInChI=1S/C45H39N3O9/c1-52-34-10-4-28(5-11-34)40-19-16-37(25-46-40)55-43(49)31-22-32(44(50)56-38-17-20-41(47-26-38)29-6-12-35(53-2)13-7-29)24-33(23-31)45(51)57-39-18-21-42(48-27-39)30-8-14-36(54-3)15-9-30/h4-21,25-27,31-33H,22-24H2,1-3H3
InChIKeyLXAKQPYRRBDQNH-UHFFFAOYSA-N
MW765.82 g/mol
LogP8.05
Rot. Bonds12

About tris[6-(4-methoxyphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate

tris[6-(4-methoxyphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate (PubChem CID 134179273) has the molecular formula C45H39N3O9 and a molecular weight of 765.82 g/mol. Its IUPAC name is tris[6-(4-methoxyphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris[6-(4-methoxyphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate
PubChem CID134179273
Molecular FormulaC45H39N3O9
Molecular Weight765.82 g/mol
Exact Mass765.27
IUPAC Nametris[6-(4-methoxyphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate
SMILESCOc1ccc(-c2ccc(OC(=O)C3CC(C(=O)Oc4ccc(-c5ccc(OC)cc5)nc4)CC(C(=O)Oc4ccc(-c5ccc(OC)cc5)nc4)C3)cn2)cc1
InChIInChI=1S/C45H39N3O9/c1-52-34-10-4-28(5-11-34)40-19-16-37(25-46-40)55-43(49)31-22-32(44(50)56-38-17-20-41(47-26-38)29-6-12-35(53-2)13-7-29)24-33(23-31)45(51)57-39-18-21-42(48-27-39)30-8-14-36(54-3)15-9-30/h4-21,25-27,31-33H,22-24H2,1-3H3
InChIKeyLXAKQPYRRBDQNH-UHFFFAOYSA-N
XLogP8.05
TPSA145.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.82
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tris[6-(4-methoxyphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris[6-(4-methoxyphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate?
The IUPAC name of tris[6-(4-methoxyphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate (CID 134179273) is tris[6-(4-methoxyphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate.
What is the SMILES notation for tris[6-(4-methoxyphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate?
The canonical SMILES for tris[6-(4-methoxyphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate is COc1ccc(-c2ccc(OC(=O)C3CC(C(=O)Oc4ccc(-c5ccc(OC)cc5)nc4)CC(C(=O)Oc4ccc(-c5ccc(OC)cc5)nc4)C3)cn2)cc1.
What is the InChIKey of tris[6-(4-methoxyphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate?
The InChIKey is LXAKQPYRRBDQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N3O9/c1-52-34-10-4-28(5-11-34)40-19-16-37(25-46-40)55-43(49)31-22-32(44(50)56-38-17-20-41(47-26-38)29-6-12-35(53-2)13-7-29)24-33(23-31)45(51)57-39-18-21-42(48-27-39)30-8-14-36(54-3)15-9-30/h4-21,25-27,31-33H,22-24H2,1-3H3.
What are the key properties of tris[6-(4-methoxyphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate?
tris[6-(4-methoxyphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate has a molecular weight of 765.82 g/mol, XLogP of 8.05, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris[6-(4-methoxyphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate is sourced from PubChem (CID 134179273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).