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

C60H45N3O6 — CID 134178810

IUPACtris[6-(4-phenylphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate
SMILESO=C(Oc1ccc(-c2ccc(-c3ccccc3)cc2)nc1)C1CC(C(=O)Oc2ccc(-c3ccc(-c4ccccc4)cc3)nc2)CC(C(=O)Oc2ccc(-c3ccc(-c4ccccc4)cc3)nc2)C1
InChIInChI=1S/C60H45N3O6/c64-58(67-52-28-31-55(61-37-52)46-22-16-43(17-23-46)40-10-4-1-5-11-40)49-34-50(59(65)68-53-29-32-56(62-38-53)47-24-18-44(19-25-47)41-12-6-2-7-13-41)36-51(35-49)60(66)69-54-30-33-57(63-39-54)48-26-20-45(21-27-48)42-14-8-3-9-15-42/h1-33,37-39,49-51H,34-36H2
InChIKeySIXMKDRWCCCOHY-UHFFFAOYSA-N
MW904.04 g/mol
LogP13.02
Rot. Bonds12

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

tris[6-(4-phenylphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate (PubChem CID 134178810) has the molecular formula C60H45N3O6 and a molecular weight of 904.04 g/mol. Its IUPAC name is tris[6-(4-phenylphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris[6-(4-phenylphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate
PubChem CID134178810
Molecular FormulaC60H45N3O6
Molecular Weight904.04 g/mol
Exact Mass903.33
IUPAC Nametris[6-(4-phenylphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate
SMILESO=C(Oc1ccc(-c2ccc(-c3ccccc3)cc2)nc1)C1CC(C(=O)Oc2ccc(-c3ccc(-c4ccccc4)cc3)nc2)CC(C(=O)Oc2ccc(-c3ccc(-c4ccccc4)cc3)nc2)C1
InChIInChI=1S/C60H45N3O6/c64-58(67-52-28-31-55(61-37-52)46-22-16-43(17-23-46)40-10-4-1-5-11-40)49-34-50(59(65)68-53-29-32-56(62-38-53)47-24-18-44(19-25-47)41-12-6-2-7-13-41)36-51(35-49)60(66)69-54-30-33-57(63-39-54)48-26-20-45(21-27-48)42-14-8-3-9-15-42/h1-33,37-39,49-51H,34-36H2
InChIKeySIXMKDRWCCCOHY-UHFFFAOYSA-N
XLogP13.02
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.04
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tris[6-(4-phenylphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate?
The IUPAC name of tris[6-(4-phenylphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate (CID 134178810) is tris[6-(4-phenylphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate.
What is the SMILES notation for tris[6-(4-phenylphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate?
The canonical SMILES for tris[6-(4-phenylphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate is O=C(Oc1ccc(-c2ccc(-c3ccccc3)cc2)nc1)C1CC(C(=O)Oc2ccc(-c3ccc(-c4ccccc4)cc3)nc2)CC(C(=O)Oc2ccc(-c3ccc(-c4ccccc4)cc3)nc2)C1.
What is the InChIKey of tris[6-(4-phenylphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate?
The InChIKey is SIXMKDRWCCCOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45N3O6/c64-58(67-52-28-31-55(61-37-52)46-22-16-43(17-23-46)40-10-4-1-5-11-40)49-34-50(59(65)68-53-29-32-56(62-38-53)47-24-18-44(19-25-47)41-12-6-2-7-13-41)36-51(35-49)60(66)69-54-30-33-57(63-39-54)48-26-20-45(21-27-48)42-14-8-3-9-15-42/h1-33,37-39,49-51H,34-36H2.
What are the key properties of tris[6-(4-phenylphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate?
tris[6-(4-phenylphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate has a molecular weight of 904.04 g/mol, XLogP of 13.02, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris[6-(4-phenylphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate is sourced from PubChem (CID 134178810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).