4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile

C87H52N8 — CID 161196640

IUPAC4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C#N)cc(-c2cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c(C#N)c(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c1
InChIInChI=1S/C87H52N8/c1-53-42-54(51-88)44-55(43-53)56-45-86(94-82-38-34-57(90-74-26-10-2-18-61(74)62-19-3-11-27-75(62)90)47-69(82)70-48-58(35-39-83(70)94)91-76-28-12-4-20-63(76)64-21-5-13-29-77(64)91)73(52-89)87(46-56)95-84-40-36-59(92-78-30-14-6-22-65(78)66-23-7-15-31-79(66)92)49-71(84)72-50-60(37-41-85(72)95)93-80-32-16-8-24-67(80)68-25-9-17-33-81(68)93/h2-50H,1H3
InChIKeyWKHGLIIKONXBEA-UHFFFAOYSA-N
MW1209.43 g/mol
LogP21.99
Rot. Bonds7

About 4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile

4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile (PubChem CID 161196640) has the molecular formula C87H52N8 and a molecular weight of 1209.43 g/mol. Its IUPAC name is 4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
PubChem CID161196640
Molecular FormulaC87H52N8
Molecular Weight1209.43 g/mol
Exact Mass1208.43
IUPAC Name4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C#N)cc(-c2cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c(C#N)c(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c1
InChIInChI=1S/C87H52N8/c1-53-42-54(51-88)44-55(43-53)56-45-86(94-82-38-34-57(90-74-26-10-2-18-61(74)62-19-3-11-27-75(62)90)47-69(82)70-48-58(35-39-83(70)94)91-76-28-12-4-20-63(76)64-21-5-13-29-77(64)91)73(52-89)87(46-56)95-84-40-36-59(92-78-30-14-6-22-65(78)66-23-7-15-31-79(66)92)49-71(84)72-50-60(37-41-85(72)95)93-80-32-16-8-24-67(80)68-25-9-17-33-81(68)93/h2-50H,1H3
InChIKeyWKHGLIIKONXBEA-UHFFFAOYSA-N
XLogP21.99
TPSA77.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001209.43
LogP ≤ 521.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-cyano-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 139538809
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137386596
5-[9-[2-cyano-5-(3,5-dicyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 139538914
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyano-5-methylphenyl)benzonitrile
CID 158766989
3,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 134427511
4-(3-cyanophenyl)-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 155646771
3,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]benzonitrile
CID 130353563
4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 59399298
5-[2,4-di(carbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 129312878
4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162180279
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295573
5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 142465799

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile (CID 161196640) is 4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile is Cc1cc(C#N)cc(-c2cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c(C#N)c(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c1.
What is the InChIKey of 4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
The InChIKey is WKHGLIIKONXBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H52N8/c1-53-42-54(51-88)44-55(43-53)56-45-86(94-82-38-34-57(90-74-26-10-2-18-61(74)62-19-3-11-27-75(62)90)47-69(82)70-48-58(35-39-83(70)94)91-76-28-12-4-20-63(76)64-21-5-13-29-77(64)91)73(52-89)87(46-56)95-84-40-36-59(92-78-30-14-6-22-65(78)66-23-7-15-31-79(66)92)49-71(84)72-50-60(37-41-85(72)95)93-80-32-16-8-24-67(80)68-25-9-17-33-81(68)93/h2-50H,1H3.
What are the key properties of 4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile has a molecular weight of 1209.43 g/mol, XLogP of 21.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 161196640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).