2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile

C80H48N6 — CID 167015442

IUPAC2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C80H48N6/c81-49-67-77(83-69-33-17-13-29-59(69)60-30-14-18-34-70(60)83)68(50-82)79(85-75-43-39-57(53-25-9-3-10-26-53)47-65(75)66-48-58(40-44-76(66)85)54-27-11-4-12-28-54)80(86-71-35-19-15-31-61(71)62-32-16-20-36-72(62)86)78(67)84-73-41-37-55(51-21-5-1-6-22-51)45-63(73)64-46-56(38-42-74(64)84)52-23-7-2-8-24-52/h1-48H
InChIKeyUXSKKAOXTVUMNW-UHFFFAOYSA-N
MW1093.31 g/mol
LogP20.49
Rot. Bonds8

About 2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile

2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile (PubChem CID 167015442) has the molecular formula C80H48N6 and a molecular weight of 1093.31 g/mol. Its IUPAC name is 2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
PubChem CID167015442
Molecular FormulaC80H48N6
Molecular Weight1093.31 g/mol
Exact Mass1092.39
IUPAC Name2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C80H48N6/c81-49-67-77(83-69-33-17-13-29-59(69)60-30-14-18-34-70(60)83)68(50-82)79(85-75-43-39-57(53-25-9-3-10-26-53)47-65(75)66-48-58(40-44-76(66)85)54-27-11-4-12-28-54)80(86-71-35-19-15-31-61(71)62-32-16-20-36-72(62)86)78(67)84-73-41-37-55(51-21-5-1-6-22-51)45-63(73)64-46-56(38-42-74(64)84)52-23-7-2-8-24-52/h1-48H
InChIKeyUXSKKAOXTVUMNW-UHFFFAOYSA-N
XLogP20.49
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.31
LogP ≤ 520.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 146631082
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
2,4,5-tri(carbazol-9-yl)-6-[3-[9-[2,3,4,6-tetra(carbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazol-3-yl]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 139302869
4-(2-carbazol-9-ylphenyl)-2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)benzonitrile
CID 139507138
2,3,5-tri(carbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-4-phenylbenzonitrile
CID 167015423
2,4,6-tris[3-(4-propylphenyl)carbazol-9-yl]benzene-1,3,5-tricarbonitrile
CID 121407143
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 146614802
4,5-di(carbazol-9-yl)-6-[3-[9-[2,3-di(carbazol-9-yl)-4,6-dicyano-5-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]carbazol-3-yl]carbazol-9-yl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 166855916
2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile
CID 146563392
2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 137368880
2,6-di(carbazol-9-yl)-3-(3-cyclohexa-1,3-dien-5-yn-1-yl-6-phenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-methylbenzonitrile
CID 170003074

Frequently Asked Questions

What is the IUPAC name of 2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile (CID 167015442) is 2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The InChIKey is UXSKKAOXTVUMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H48N6/c81-49-67-77(83-69-33-17-13-29-59(69)60-30-14-18-34-70(60)83)68(50-82)79(85-75-43-39-57(53-25-9-3-10-26-53)47-65(75)66-48-58(40-44-76(66)85)54-27-11-4-12-28-54)80(86-71-35-19-15-31-61(71)62-32-16-20-36-72(62)86)78(67)84-73-41-37-55(51-21-5-1-6-22-51)45-63(73)64-46-56(38-42-74(64)84)52-23-7-2-8-24-52/h1-48H.
What are the key properties of 2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile has a molecular weight of 1093.31 g/mol, XLogP of 20.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167015442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).