tris[4-(6-fluoroquinolin-2-yl)phenyl] benzene-1,3,5-tricarboxylate

C54H30F3N3O6 — CID 126638830

IUPACtris[4-(6-fluoroquinolin-2-yl)phenyl] benzene-1,3,5-tricarboxylate
SMILESO=C(Oc1ccc(-c2ccc3cc(F)ccc3n2)cc1)c1cc(C(=O)Oc2ccc(-c3ccc4cc(F)ccc4n3)cc2)cc(C(=O)Oc2ccc(-c3ccc4cc(F)ccc4n3)cc2)c1
InChIInChI=1S/C54H30F3N3O6/c55-40-10-22-49-34(28-40)7-19-46(58-49)31-1-13-43(14-2-31)64-52(61)37-25-38(53(62)65-44-15-3-32(4-16-44)47-20-8-35-29-41(56)11-23-50(35)59-47)27-39(26-37)54(63)66-45-17-5-33(6-18-45)48-21-9-36-30-42(57)12-24-51(36)60-48/h1-30H
InChIKeyPTKFUADJRBSQPA-UHFFFAOYSA-N
MW873.84 g/mol
LogP12.41
Rot. Bonds9

About tris[4-(6-fluoroquinolin-2-yl)phenyl] benzene-1,3,5-tricarboxylate

tris[4-(6-fluoroquinolin-2-yl)phenyl] benzene-1,3,5-tricarboxylate (PubChem CID 126638830) has the molecular formula C54H30F3N3O6 and a molecular weight of 873.84 g/mol. Its IUPAC name is tris[4-(6-fluoroquinolin-2-yl)phenyl] benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris[4-(6-fluoroquinolin-2-yl)phenyl] benzene-1,3,5-tricarboxylate
PubChem CID126638830
Molecular FormulaC54H30F3N3O6
Molecular Weight873.84 g/mol
Exact Mass873.21
IUPAC Nametris[4-(6-fluoroquinolin-2-yl)phenyl] benzene-1,3,5-tricarboxylate
SMILESO=C(Oc1ccc(-c2ccc3cc(F)ccc3n2)cc1)c1cc(C(=O)Oc2ccc(-c3ccc4cc(F)ccc4n3)cc2)cc(C(=O)Oc2ccc(-c3ccc4cc(F)ccc4n3)cc2)c1
InChIInChI=1S/C54H30F3N3O6/c55-40-10-22-49-34(28-40)7-19-46(58-49)31-1-13-43(14-2-31)64-52(61)37-25-38(53(62)65-44-15-3-32(4-16-44)47-20-8-35-29-41(56)11-23-50(35)59-47)27-39(26-37)54(63)66-45-17-5-33(6-18-45)48-21-9-36-30-42(57)12-24-51(36)60-48/h1-30H
InChIKeyPTKFUADJRBSQPA-UHFFFAOYSA-N
XLogP12.41
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.84
LogP ≤ 512.41
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-(6-fluoroquinolin-2-yl)phenyl] benzene-1,3,5-tricarboxylate?
The IUPAC name of tris[4-(6-fluoroquinolin-2-yl)phenyl] benzene-1,3,5-tricarboxylate (CID 126638830) is tris[4-(6-fluoroquinolin-2-yl)phenyl] benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris[4-(6-fluoroquinolin-2-yl)phenyl] benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris[4-(6-fluoroquinolin-2-yl)phenyl] benzene-1,3,5-tricarboxylate is O=C(Oc1ccc(-c2ccc3cc(F)ccc3n2)cc1)c1cc(C(=O)Oc2ccc(-c3ccc4cc(F)ccc4n3)cc2)cc(C(=O)Oc2ccc(-c3ccc4cc(F)ccc4n3)cc2)c1.
What is the InChIKey of tris[4-(6-fluoroquinolin-2-yl)phenyl] benzene-1,3,5-tricarboxylate?
The InChIKey is PTKFUADJRBSQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30F3N3O6/c55-40-10-22-49-34(28-40)7-19-46(58-49)31-1-13-43(14-2-31)64-52(61)37-25-38(53(62)65-44-15-3-32(4-16-44)47-20-8-35-29-41(56)11-23-50(35)59-47)27-39(26-37)54(63)66-45-17-5-33(6-18-45)48-21-9-36-30-42(57)12-24-51(36)60-48/h1-30H.
What are the key properties of tris[4-(6-fluoroquinolin-2-yl)phenyl] benzene-1,3,5-tricarboxylate?
tris[4-(6-fluoroquinolin-2-yl)phenyl] benzene-1,3,5-tricarboxylate has a molecular weight of 873.84 g/mol, XLogP of 12.41, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(6-fluoroquinolin-2-yl)phenyl] benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 126638830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).