2-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine

C39H24F4N4 — CID 138555643

IUPAC2-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine
SMILESFc1c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(F)(F)F)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C39H24F4N4/c40-36-30(35-24-34(27-17-9-3-10-18-27)44-37(47-35)28-19-11-4-12-20-28)21-29(39(41,42)43)22-31(36)38-45-32(25-13-5-1-6-14-25)23-33(46-38)26-15-7-2-8-16-26/h1-24H
InChIKeyQXSSJQTYDQJPRS-UHFFFAOYSA-N
MW624.64 g/mol
LogP10.43
Rot. Bonds6

About 2-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine

2-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine (PubChem CID 138555643) has the molecular formula C39H24F4N4 and a molecular weight of 624.64 g/mol. Its IUPAC name is 2-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine
PubChem CID138555643
Molecular FormulaC39H24F4N4
Molecular Weight624.64 g/mol
Exact Mass624.19
IUPAC Name2-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine
SMILESFc1c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(F)(F)F)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C39H24F4N4/c40-36-30(35-24-34(27-17-9-3-10-18-27)44-37(47-35)28-19-11-4-12-20-28)21-29(39(41,42)43)22-31(36)38-45-32(25-13-5-1-6-14-25)23-33(46-38)26-15-7-2-8-16-26/h1-24H
InChIKeyQXSSJQTYDQJPRS-UHFFFAOYSA-N
XLogP10.43
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.64
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-ditert-butylcarbazole
CID 156511388
2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 129099147
9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 138555508
2-[3,5-bis(trifluoromethyl)phenyl]-9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole
CID 156511373
9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-bis(3,5-dimethylphenyl)carbazole
CID 156511562
9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2-tert-butylcarbazole
CID 156511681
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-phenyl-4-(2-phenylphenyl)-6-[4-[2-[2-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 167202425
2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
CID 156511664
2-phenyl-4,6-bis[2-[2-(4-phenylphenyl)phenyl]phenyl]pyrimidine;4-phenyl-2,6-bis[2-(4-phenylphenyl)phenyl]pyrimidine
CID 158882806
4-(4-tert-butylphenyl)-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 132609554
9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-bis(2,4-dimethylphenyl)carbazole
CID 138555519

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine (CID 138555643) is 2-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine is Fc1c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(F)(F)F)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of 2-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine?
The InChIKey is QXSSJQTYDQJPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24F4N4/c40-36-30(35-24-34(27-17-9-3-10-18-27)44-37(47-35)28-19-11-4-12-20-28)21-29(39(41,42)43)22-31(36)38-45-32(25-13-5-1-6-14-25)23-33(46-38)26-15-7-2-8-16-26/h1-24H.
What are the key properties of 2-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine?
2-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine has a molecular weight of 624.64 g/mol, XLogP of 10.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 138555643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).