4-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile

C41H27N3 — CID 139525696

IUPAC4-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)c4-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C41H27N3/c42-28-29-16-18-30(19-17-29)31-20-22-32(23-21-31)33-24-26-36(27-25-33)40-38(34-10-4-1-5-11-34)39(35-12-6-2-7-13-35)43-41(44-40)37-14-8-3-9-15-37/h1-27H
InChIKeyLMNPXVJQBGXBCW-UHFFFAOYSA-N
MW561.69 g/mol
LogP10.35
Rot. Bonds6

About 4-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile

4-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile (PubChem CID 139525696) has the molecular formula C41H27N3 and a molecular weight of 561.69 g/mol. Its IUPAC name is 4-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
PubChem CID139525696
Molecular FormulaC41H27N3
Molecular Weight561.69 g/mol
Exact Mass561.22
IUPAC Name4-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)c4-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C41H27N3/c42-28-29-16-18-30(19-17-29)31-20-22-32(23-21-31)33-24-26-36(27-25-33)40-38(34-10-4-1-5-11-34)39(35-12-6-2-7-13-35)43-41(44-40)37-14-8-3-9-15-37/h1-27H
InChIKeyLMNPXVJQBGXBCW-UHFFFAOYSA-N
XLogP10.35
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468
4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 170214643
4-[4-[4-[4-(2-phenylquinazolin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 155283530
4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile
CID 134317916
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-[4-[4-[4-(2,3-diphenylphenyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169297243
4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]quinoxalin-2-yl]benzonitrile
CID 152941236
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 167363756
4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 140889097
3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 169297169
4-[4-(2-phenylphenyl)-6-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazin-2-yl]benzonitrile
CID 156547530

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile (CID 139525696) is 4-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)c4-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?
The InChIKey is LMNPXVJQBGXBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3/c42-28-29-16-18-30(19-17-29)31-20-22-32(23-21-31)33-24-26-36(27-25-33)40-38(34-10-4-1-5-11-34)39(35-12-6-2-7-13-35)43-41(44-40)37-14-8-3-9-15-37/h1-27H.
What are the key properties of 4-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?
4-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile has a molecular weight of 561.69 g/mol, XLogP of 10.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 139525696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).