3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile

C39H24FN5 — CID 138555541

IUPAC3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C39H24FN5/c40-37-31(38-42-33(27-13-5-1-6-14-27)23-34(43-38)28-15-7-2-8-16-28)21-26(25-41)22-32(37)39-44-35(29-17-9-3-10-18-29)24-36(45-39)30-19-11-4-12-20-30/h1-24H
InChIKeyYLDVEPIIEZTCGJ-UHFFFAOYSA-N
MW581.65 g/mol
LogP9.28
Rot. Bonds6

About 3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile

3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile (PubChem CID 138555541) has the molecular formula C39H24FN5 and a molecular weight of 581.65 g/mol. Its IUPAC name is 3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile
PubChem CID138555541
Molecular FormulaC39H24FN5
Molecular Weight581.65 g/mol
Exact Mass581.20
IUPAC Name3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C39H24FN5/c40-37-31(38-42-33(27-13-5-1-6-14-27)23-34(43-38)28-15-7-2-8-16-28)21-26(25-41)22-32(37)39-44-35(29-17-9-3-10-18-29)24-36(45-39)30-19-11-4-12-20-30/h1-24H
InChIKeyYLDVEPIIEZTCGJ-UHFFFAOYSA-N
XLogP9.28
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile?
The IUPAC name of 3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile (CID 138555541) is 3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile.
What is the SMILES notation for 3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile?
The canonical SMILES for 3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile is N#Cc1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.
What is the InChIKey of 3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile?
The InChIKey is YLDVEPIIEZTCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24FN5/c40-37-31(38-42-33(27-13-5-1-6-14-27)23-34(43-38)28-15-7-2-8-16-28)21-26(25-41)22-32(37)39-44-35(29-17-9-3-10-18-29)24-36(45-39)30-19-11-4-12-20-30/h1-24H.
What are the key properties of 3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile?
3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile has a molecular weight of 581.65 g/mol, XLogP of 9.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile is sourced from PubChem (CID 138555541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).