3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile

C29H17F2N3 — CID 138515632

IUPAC3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2F)c1
InChIInChI=1S/C29H17F2N3/c30-25-13-11-19(18-32)15-23(25)24-16-22(12-14-26(24)31)28-17-27(20-7-3-1-4-8-20)33-29(34-28)21-9-5-2-6-10-21/h1-17H
InChIKeyRIUPFCPLHNYVJZ-UHFFFAOYSA-N
MW445.47 g/mol
LogP7.29
Rot. Bonds4

About 3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile

3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile (PubChem CID 138515632) has the molecular formula C29H17F2N3 and a molecular weight of 445.47 g/mol. Its IUPAC name is 3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile
PubChem CID138515632
Molecular FormulaC29H17F2N3
Molecular Weight445.47 g/mol
Exact Mass445.14
IUPAC Name3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2F)c1
InChIInChI=1S/C29H17F2N3/c30-25-13-11-19(18-32)15-23(25)24-16-22(12-14-26(24)31)28-17-27(20-7-3-1-4-8-20)33-29(34-28)21-9-5-2-6-10-21/h1-17H
InChIKeyRIUPFCPLHNYVJZ-UHFFFAOYSA-N
XLogP7.29
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-fluorobenzonitrile
CID 134476233
4-fluoro-3-phenylbenzonitrile
CID 46314741
4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 170032601
4-fluoro-3-(2-fluoro-4-phenylphenyl)benzonitrile
CID 138498827
4-[4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 154614201
4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile
CID 44542251
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]benzonitrile
CID 146653715
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 137414835
4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376116
4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376420
3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317940
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 142487935

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile (CID 138515632) is 3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2F)c1.
What is the InChIKey of 3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile?
The InChIKey is RIUPFCPLHNYVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F2N3/c30-25-13-11-19(18-32)15-23(25)24-16-22(12-14-26(24)31)28-17-27(20-7-3-1-4-8-20)33-29(34-28)21-9-5-2-6-10-21/h1-17H.
What are the key properties of 3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile?
3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile has a molecular weight of 445.47 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile is sourced from PubChem (CID 138515632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).