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

C55H34N8 — CID 137421286

IUPAC3-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1
InChIInChI=1S/C55H34N8/c56-35-36-16-15-25-41(32-36)42-28-30-45-44-26-13-14-27-47(44)63(49(45)34-42)48-31-29-43(54-59-50(37-17-5-1-6-18-37)57-51(60-54)38-19-7-2-8-20-38)33-46(48)55-61-52(39-21-9-3-10-22-39)58-53(62-55)40-23-11-4-12-24-40/h1-34H
InChIKeyBYVNMXKBYIOPCM-UHFFFAOYSA-N
MW806.93 g/mol
LogP12.69
Rot. Bonds8

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

3-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile (PubChem CID 137421286) has the molecular formula C55H34N8 and a molecular weight of 806.93 g/mol. Its IUPAC name is 3-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
PubChem CID137421286
Molecular FormulaC55H34N8
Molecular Weight806.93 g/mol
Exact Mass806.29
IUPAC Name3-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1
InChIInChI=1S/C55H34N8/c56-35-36-16-15-25-41(32-36)42-28-30-45-44-26-13-14-27-47(44)63(49(45)34-42)48-31-29-43(54-59-50(37-17-5-1-6-18-37)57-51(60-54)38-19-7-2-8-20-38)33-46(48)55-61-52(39-21-9-3-10-22-39)58-53(62-55)40-23-11-4-12-24-40/h1-34H
InChIKeyBYVNMXKBYIOPCM-UHFFFAOYSA-N
XLogP12.69
TPSA106.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.93
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 137414622
3-[7-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137421475
3-[7-(3-cyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137421391
5-[9-[4-cyano-2-[4-[5-cyano-2-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 138712671
5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 142577639
3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pyridin-2-ylphenyl]carbazol-2-yl]benzonitrile
CID 138578875
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-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137420936
3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137420961
4-carbazol-9-yl-3-[4-[2-carbazol-9-yl-4-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664743
3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137421194
5-[9-[2-[4-[2-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-cyanophenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 138713577

Frequently Asked Questions

What is the IUPAC name of 3-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile?
The IUPAC name of 3-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile (CID 137421286) is 3-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile?
The canonical SMILES for 3-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile is N#Cc1cccc(-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1.
What is the InChIKey of 3-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile?
The InChIKey is BYVNMXKBYIOPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N8/c56-35-36-16-15-25-41(32-36)42-28-30-45-44-26-13-14-27-47(44)63(49(45)34-42)48-31-29-43(54-59-50(37-17-5-1-6-18-37)57-51(60-54)38-19-7-2-8-20-38)33-46(48)55-61-52(39-21-9-3-10-22-39)58-53(62-55)40-23-11-4-12-24-40/h1-34H.
What are the key properties of 3-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile?
3-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile has a molecular weight of 806.93 g/mol, XLogP of 12.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile is sourced from PubChem (CID 137421286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).