4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile

C42H26N4 — CID 170032601

IUPAC4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C42H26N4/c43-27-29-11-15-32(16-12-29)38-24-23-37(25-39(38)33-17-13-30(28-44)14-18-33)31-19-21-35(22-20-31)41-26-40(34-7-3-1-4-8-34)45-42(46-41)36-9-5-2-6-10-36/h1-26H
InChIKeyBMUNYTJWVUWPBT-UHFFFAOYSA-N
MW586.70 g/mol
LogP10.22
Rot. Bonds6

About 4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile

4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile (PubChem CID 170032601) has the molecular formula C42H26N4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
PubChem CID170032601
Molecular FormulaC42H26N4
Molecular Weight586.70 g/mol
Exact Mass586.22
IUPAC Name4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C42H26N4/c43-27-29-11-15-32(16-12-29)38-24-23-37(25-39(38)33-17-13-30(28-44)14-18-33)31-19-21-35(22-20-31)41-26-40(34-7-3-1-4-8-34)45-42(46-41)36-9-5-2-6-10-36/h1-26H
InChIKeyBMUNYTJWVUWPBT-UHFFFAOYSA-N
XLogP10.22
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-[6-[4-(2,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile
CID 169297433
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376192
2-[3-[4-[2-(3,4-diphenylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163549585
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
4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 142488020
4-[3,5-bis(3,4-diphenylphenyl)phenyl]-2-chloro-6-phenylpyrimidine;4-[3,5-bis(3,4-diphenylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 158308995
4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376337
4-[4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 154614201
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]benzonitrile
CID 146653715

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile (CID 170032601) is 4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?
The InChIKey is BMUNYTJWVUWPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4/c43-27-29-11-15-32(16-12-29)38-24-23-37(25-39(38)33-17-13-30(28-44)14-18-33)31-19-21-35(22-20-31)41-26-40(34-7-3-1-4-8-34)45-42(46-41)36-9-5-2-6-10-36/h1-26H.
What are the key properties of 4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?
4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile has a molecular weight of 586.70 g/mol, XLogP of 10.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 170032601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).