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

C87H52N8 — CID 142414150

IUPAC4-(4-cyano-2-methylphenyl)-3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc(C#N)cc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C87H52N8/c1-53-44-54(51-88)34-39-60(53)87-85(94-81-40-35-56(90-73-26-10-2-18-61(73)62-19-3-11-27-74(62)90)47-69(81)70-48-57(36-41-82(70)94)91-75-28-12-4-20-63(75)64-21-5-13-29-76(64)91)45-55(52-89)46-86(87)95-83-42-37-58(92-77-30-14-6-22-65(77)66-23-7-15-31-78(66)92)49-71(83)72-50-59(38-43-84(72)95)93-79-32-16-8-24-67(79)68-25-9-17-33-80(68)93/h2-50H,1H3
InChIKeyDWNLLRGYUDVSSU-UHFFFAOYSA-N
MW1209.43 g/mol
LogP21.99
Rot. Bonds7

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

4-(4-cyano-2-methylphenyl)-3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile (PubChem CID 142414150) has the molecular formula C87H52N8 and a molecular weight of 1209.43 g/mol. Its IUPAC name is 4-(4-cyano-2-methylphenyl)-3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-(4-cyano-2-methylphenyl)-3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
PubChem CID142414150
Molecular FormulaC87H52N8
Molecular Weight1209.43 g/mol
Exact Mass1208.43
IUPAC Name4-(4-cyano-2-methylphenyl)-3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc(C#N)cc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C87H52N8/c1-53-44-54(51-88)34-39-60(53)87-85(94-81-40-35-56(90-73-26-10-2-18-61(73)62-19-3-11-27-74(62)90)47-69(81)70-48-57(36-41-82(70)94)91-75-28-12-4-20-63(75)64-21-5-13-29-76(64)91)45-55(52-89)46-86(87)95-83-42-37-58(92-77-30-14-6-22-65(77)66-23-7-15-31-78(66)92)49-71(83)72-50-59(38-43-84(72)95)93-79-32-16-8-24-67(79)68-25-9-17-33-80(68)93/h2-50H,1H3
InChIKeyDWNLLRGYUDVSSU-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

4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 162088323
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2,4-dimethylphenyl)phenyl]benzonitrile
CID 158410931
5-[4-cyano-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 139538809
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-carbazol-9-yl-4-[2-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 155080571
7-carbazol-9-yl-9-[2-(4-carbazol-9-ylphenyl)-5-cyanophenyl]carbazole-3-carbonitrile
CID 154958797
3,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 134427511
9-[9-[2-(4-cyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 164957038
4-[2-[5-cyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile
CID 158391932
6-carbazol-9-yl-9-phenylcarbazole-3-carbonitrile
CID 134597724
3-(3-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 158234834

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-methylphenyl)-3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-(4-cyano-2-methylphenyl)-3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile (CID 142414150) is 4-(4-cyano-2-methylphenyl)-3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-(4-cyano-2-methylphenyl)-3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-(4-cyano-2-methylphenyl)-3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile is Cc1cc(C#N)ccc1-c1c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc(C#N)cc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21.
What is the InChIKey of 4-(4-cyano-2-methylphenyl)-3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
The InChIKey is DWNLLRGYUDVSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H52N8/c1-53-44-54(51-88)34-39-60(53)87-85(94-81-40-35-56(90-73-26-10-2-18-61(73)62-19-3-11-27-74(62)90)47-69(81)70-48-57(36-41-82(70)94)91-75-28-12-4-20-63(75)64-21-5-13-29-76(64)91)45-55(52-89)46-86(87)95-83-42-37-58(92-77-30-14-6-22-65(77)66-23-7-15-31-78(66)92)49-71(83)72-50-59(38-43-84(72)95)93-79-32-16-8-24-67(79)68-25-9-17-33-80(68)93/h2-50H,1H3.
What are the key properties of 4-(4-cyano-2-methylphenyl)-3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
4-(4-cyano-2-methylphenyl)-3,5-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-(4-cyano-2-methylphenyl)-3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 142414150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).