tris[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl] cyclohexane-1,3,5-tricarboxylate

C45H30F9N3O6 — CID 146184091

IUPACtris[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl] cyclohexane-1,3,5-tricarboxylate
SMILESO=C(Oc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)C1CC(C(=O)Oc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)CC(C(=O)Oc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)C1
InChIInChI=1S/C45H30F9N3O6/c46-43(47,48)31-7-16-37(55-22-31)25-1-10-34(11-2-25)61-40(58)28-19-29(41(59)62-35-12-3-26(4-13-35)38-17-8-32(23-56-38)44(49,50)51)21-30(20-28)42(60)63-36-14-5-27(6-15-36)39-18-9-33(24-57-39)45(52,53)54/h1-18,22-24,28-30H,19-21H2
InChIKeyLHYRJRQTBKDEDZ-UHFFFAOYSA-N
MW879.73 g/mol
LogP11.08
Rot. Bonds9

About tris[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl] cyclohexane-1,3,5-tricarboxylate

tris[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl] cyclohexane-1,3,5-tricarboxylate (PubChem CID 146184091) has the molecular formula C45H30F9N3O6 and a molecular weight of 879.73 g/mol. Its IUPAC name is tris[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl] cyclohexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl] cyclohexane-1,3,5-tricarboxylate
PubChem CID146184091
Molecular FormulaC45H30F9N3O6
Molecular Weight879.73 g/mol
Exact Mass879.20
IUPAC Nametris[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl] cyclohexane-1,3,5-tricarboxylate
SMILESO=C(Oc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)C1CC(C(=O)Oc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)CC(C(=O)Oc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)C1
InChIInChI=1S/C45H30F9N3O6/c46-43(47,48)31-7-16-37(55-22-31)25-1-10-34(11-2-25)61-40(58)28-19-29(41(59)62-35-12-3-26(4-13-35)38-17-8-32(23-56-38)44(49,50)51)21-30(20-28)42(60)63-36-14-5-27(6-15-36)39-18-9-33(24-57-39)45(52,53)54/h1-18,22-24,28-30H,19-21H2
InChIKeyLHYRJRQTBKDEDZ-UHFFFAOYSA-N
XLogP11.08
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.73
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl] cyclohexane-1,3,5-tricarboxylate?
The IUPAC name of tris[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl] cyclohexane-1,3,5-tricarboxylate (CID 146184091) is tris[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl] cyclohexane-1,3,5-tricarboxylate.
What is the SMILES notation for tris[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl] cyclohexane-1,3,5-tricarboxylate?
The canonical SMILES for tris[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl] cyclohexane-1,3,5-tricarboxylate is O=C(Oc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)C1CC(C(=O)Oc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)CC(C(=O)Oc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)C1.
What is the InChIKey of tris[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl] cyclohexane-1,3,5-tricarboxylate?
The InChIKey is LHYRJRQTBKDEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30F9N3O6/c46-43(47,48)31-7-16-37(55-22-31)25-1-10-34(11-2-25)61-40(58)28-19-29(41(59)62-35-12-3-26(4-13-35)38-17-8-32(23-56-38)44(49,50)51)21-30(20-28)42(60)63-36-14-5-27(6-15-36)39-18-9-33(24-57-39)45(52,53)54/h1-18,22-24,28-30H,19-21H2.
What are the key properties of tris[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl] cyclohexane-1,3,5-tricarboxylate?
tris[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl] cyclohexane-1,3,5-tricarboxylate has a molecular weight of 879.73 g/mol, XLogP of 11.08, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl] cyclohexane-1,3,5-tricarboxylate is sourced from PubChem (CID 146184091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).