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

C39H24F4N4 — CID 138555379

IUPAC4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine
SMILESFc1c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(F)(F)F)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C39H24F4N4/c40-36-30(34-23-32(25-13-5-1-6-14-25)44-37(46-34)27-17-9-3-10-18-27)21-29(39(41,42)43)22-31(36)35-24-33(26-15-7-2-8-16-26)45-38(47-35)28-19-11-4-12-20-28/h1-24H
InChIKeyNVASZUZXVRGULV-UHFFFAOYSA-N
MW624.64 g/mol
LogP10.43
Rot. Bonds6

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

4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine (PubChem CID 138555379) has the molecular formula C39H24F4N4 and a molecular weight of 624.64 g/mol. Its IUPAC name is 4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine
PubChem CID138555379
Molecular FormulaC39H24F4N4
Molecular Weight624.64 g/mol
Exact Mass624.19
IUPAC Name4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine
SMILESFc1c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(F)(F)F)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C39H24F4N4/c40-36-30(34-23-32(25-13-5-1-6-14-25)44-37(46-34)27-17-9-3-10-18-27)21-29(39(41,42)43)22-31(36)35-24-33(26-15-7-2-8-16-26)45-38(47-35)28-19-11-4-12-20-28/h1-24H
InChIKeyNVASZUZXVRGULV-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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine (CID 138555379) is 4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine is Fc1c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(F)(F)F)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine?
The InChIKey is NVASZUZXVRGULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24F4N4/c40-36-30(34-23-32(25-13-5-1-6-14-25)44-37(46-34)27-17-9-3-10-18-27)21-29(39(41,42)43)22-31(36)35-24-33(26-15-7-2-8-16-26)45-38(47-35)28-19-11-4-12-20-28/h1-24H.
What are the key properties of 4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine?
4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-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 4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 138555379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).