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

C39H24FN5 — CID 138555378

IUPAC3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile
SMILESN#Cc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C39H24FN5/c40-37-31(36-24-35(29-17-9-3-10-18-29)42-38(45-36)30-19-11-4-12-20-30)21-26(25-41)22-32(37)39-43-33(27-13-5-1-6-14-27)23-34(44-39)28-15-7-2-8-16-28/h1-24H
InChIKeyPHVJEVNLLXGCKV-UHFFFAOYSA-N
MW581.65 g/mol
LogP9.28
Rot. Bonds6

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

3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile (PubChem CID 138555378) has the molecular formula C39H24FN5 and a molecular weight of 581.65 g/mol. Its IUPAC name is 3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile
PubChem CID138555378
Molecular FormulaC39H24FN5
Molecular Weight581.65 g/mol
Exact Mass581.20
IUPAC Name3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile
SMILESN#Cc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C39H24FN5/c40-37-31(36-24-35(29-17-9-3-10-18-29)42-38(45-36)30-19-11-4-12-20-30)21-26(25-41)22-32(37)39-43-33(27-13-5-1-6-14-27)23-34(44-39)28-15-7-2-8-16-28/h1-24H
InChIKeyPHVJEVNLLXGCKV-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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Related Compounds

CID 2303947
CID 2303947
CID 11516307
CID 11516307
CID 630861
CID 630861
CID 11531213
CID 11531213
CID 46881452
CID 46881452
CID 117824339
CID 117824339
CID 49862365
CID 49862365
CID 49862366
CID 49862366
CID 49862368
CID 49862368
CID 162662017
CID 162662017
CID 166625276
CID 166625276
CID 166628508
CID 166628508

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile?
The IUPAC name of 3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile (CID 138555378) is 3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile.
What is the SMILES notation for 3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile?
The canonical SMILES for 3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile is N#Cc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile?
The InChIKey is PHVJEVNLLXGCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24FN5/c40-37-31(36-24-35(29-17-9-3-10-18-29)42-38(45-36)30-19-11-4-12-20-30)21-26(25-41)22-32(37)39-43-33(27-13-5-1-6-14-27)23-34(44-39)28-15-7-2-8-16-28/h1-24H.
What are the key properties of 3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile?
3-(2,6-diphenylpyrimidin-4-yl)-5-(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-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile is sourced from PubChem (CID 138555378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).