4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile

C56H35N7 — CID 137421307

IUPAC4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C56H35N7/c57-36-37-25-27-38(28-26-37)43-29-31-51-46(33-43)45-23-13-14-24-50(45)63(51)52-32-30-44(56-61-54(41-19-9-3-10-20-41)60-55(62-56)42-21-11-4-12-22-42)34-47(52)49-35-48(39-15-5-1-6-16-39)58-53(59-49)40-17-7-2-8-18-40/h1-35H
InChIKeyWDFMKETZNDHOFB-UHFFFAOYSA-N
MW805.95 g/mol
LogP13.30
Rot. Bonds8

About 4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile

4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile (PubChem CID 137421307) has the molecular formula C56H35N7 and a molecular weight of 805.95 g/mol. Its IUPAC name is 4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
PubChem CID137421307
Molecular FormulaC56H35N7
Molecular Weight805.95 g/mol
Exact Mass805.30
IUPAC Name4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C56H35N7/c57-36-37-25-27-38(28-26-37)43-29-31-51-46(33-43)45-23-13-14-24-50(45)63(51)52-32-30-44(56-61-54(41-19-9-3-10-20-41)60-55(62-56)42-21-11-4-12-22-42)34-47(52)49-35-48(39-15-5-1-6-16-39)58-53(59-49)40-17-7-2-8-18-40/h1-35H
InChIKeyWDFMKETZNDHOFB-UHFFFAOYSA-N
XLogP13.30
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.95
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 137414575
4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421119
4-[9-[2-[3-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 162500780
4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137421031
4-[9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137421368
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 154603109
4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 139495805
4-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(2-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 139496044
4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 164743992
5-[2-[3-[2-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzene-1,3-dicarbonitrile;5-[2-[3-[2-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzene-1,3-dicarbonitrile;5-[2-[3-[2-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzene-1,3-dicarbonitrile
CID 165089602
4-[9-[2-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 155463043
4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pyridin-4-ylphenyl]carbazol-3-yl]benzonitrile
CID 138579032

Frequently Asked Questions

What is the IUPAC name of 4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile?
The IUPAC name of 4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile (CID 137421307) is 4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile?
The canonical SMILES for 4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile?
The InChIKey is WDFMKETZNDHOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N7/c57-36-37-25-27-38(28-26-37)43-29-31-51-46(33-43)45-23-13-14-24-50(45)63(51)52-32-30-44(56-61-54(41-19-9-3-10-20-41)60-55(62-56)42-21-11-4-12-22-42)34-47(52)49-35-48(39-15-5-1-6-16-39)58-53(59-49)40-17-7-2-8-18-40/h1-35H.
What are the key properties of 4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile?
4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile has a molecular weight of 805.95 g/mol, XLogP of 13.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 137421307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).