2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,6-trifluoro-5-phenylphenyl]-4,6-diphenylpyrimidine

C44H27F3N4 — CID 142508152

IUPAC2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,6-trifluoro-5-phenylphenyl]-4,6-diphenylpyrimidine
SMILESFc1c(-c2ccccc2)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(F)c1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C44H27F3N4/c45-40-37(32-24-14-5-15-25-32)41(46)39(44-50-35(30-20-10-3-11-21-30)27-36(51-44)31-22-12-4-13-23-31)42(47)38(40)43-48-33(28-16-6-1-7-17-28)26-34(49-43)29-18-8-2-9-19-29/h1-27H
InChIKeyZEIHWRXHRNGZLU-UHFFFAOYSA-N
MW668.72 g/mol
LogP11.35
Rot. Bonds7

About 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,6-trifluoro-5-phenylphenyl]-4,6-diphenylpyrimidine

2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,6-trifluoro-5-phenylphenyl]-4,6-diphenylpyrimidine (PubChem CID 142508152) has the molecular formula C44H27F3N4 and a molecular weight of 668.72 g/mol. Its IUPAC name is 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,6-trifluoro-5-phenylphenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,6-trifluoro-5-phenylphenyl]-4,6-diphenylpyrimidine
PubChem CID142508152
Molecular FormulaC44H27F3N4
Molecular Weight668.72 g/mol
Exact Mass668.22
IUPAC Name2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,6-trifluoro-5-phenylphenyl]-4,6-diphenylpyrimidine
SMILESFc1c(-c2ccccc2)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(F)c1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C44H27F3N4/c45-40-37(32-24-14-5-15-25-32)41(46)39(44-50-35(30-20-10-3-11-21-30)27-36(51-44)31-22-12-4-13-23-31)42(47)38(40)43-48-33(28-16-6-1-7-17-28)26-34(49-43)29-18-8-2-9-19-29/h1-27H
InChIKeyZEIHWRXHRNGZLU-UHFFFAOYSA-N
XLogP11.35
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.72
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,6-trifluoro-5-phenylphenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,6-trifluoro-5-phenylphenyl]-4,6-diphenylpyrimidine (CID 142508152) is 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,6-trifluoro-5-phenylphenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,6-trifluoro-5-phenylphenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,6-trifluoro-5-phenylphenyl]-4,6-diphenylpyrimidine is Fc1c(-c2ccccc2)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(F)c1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,6-trifluoro-5-phenylphenyl]-4,6-diphenylpyrimidine?
The InChIKey is ZEIHWRXHRNGZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27F3N4/c45-40-37(32-24-14-5-15-25-32)41(46)39(44-50-35(30-20-10-3-11-21-30)27-36(51-44)31-22-12-4-13-23-31)42(47)38(40)43-48-33(28-16-6-1-7-17-28)26-34(49-43)29-18-8-2-9-19-29/h1-27H.
What are the key properties of 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,6-trifluoro-5-phenylphenyl]-4,6-diphenylpyrimidine?
2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,6-trifluoro-5-phenylphenyl]-4,6-diphenylpyrimidine has a molecular weight of 668.72 g/mol, XLogP of 11.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,6-trifluoro-5-phenylphenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 142508152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).