2-[2-cyano-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile;2-methylidenebut-3-enenitrile

C57H33N7 — CID 145427136

IUPAC2-[2-cyano-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile;2-methylidenebut-3-enenitrile
SMILESC=CC(=C)C#N.N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)c(-c3cc(-n4c5ccccc5c5cc(-c6ccc(C#N)cc6)ccc54)ccc3C#N)c2)cc1
InChIInChI=1S/C52H28N6.C5H5N/c53-29-33-9-13-35(14-10-33)37-19-23-51-47(25-37)43-5-1-3-7-49(43)57(51)41-21-17-39(31-55)45(27-41)46-28-42(22-18-40(46)32-56)58-50-8-4-2-6-44(50)48-26-38(20-24-52(48)58)36-15-11-34(30-54)12-16-36;1-3-5(2)4-6/h1-28H;3H,1-2H2
InChIKeyGOOXYKABYOYNIX-UHFFFAOYSA-N
MW815.94 g/mol
LogP13.62
Rot. Bonds6

About 2-[2-cyano-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile;2-methylidenebut-3-enenitrile

2-[2-cyano-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile;2-methylidenebut-3-enenitrile (PubChem CID 145427136) has the molecular formula C57H33N7 and a molecular weight of 815.94 g/mol. Its IUPAC name is 2-[2-cyano-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile;2-methylidenebut-3-enenitrile.

Molecular Properties

Compound Name2-[2-cyano-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile;2-methylidenebut-3-enenitrile
PubChem CID145427136
Molecular FormulaC57H33N7
Molecular Weight815.94 g/mol
Exact Mass815.28
IUPAC Name2-[2-cyano-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile;2-methylidenebut-3-enenitrile
SMILESC=CC(=C)C#N.N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)c(-c3cc(-n4c5ccccc5c5cc(-c6ccc(C#N)cc6)ccc54)ccc3C#N)c2)cc1
InChIInChI=1S/C52H28N6.C5H5N/c53-29-33-9-13-35(14-10-33)37-19-23-51-47(25-37)43-5-1-3-7-49(43)57(51)41-21-17-39(31-55)45(27-41)46-28-42(22-18-40(46)32-56)58-50-8-4-2-6-44(50)48-26-38(20-24-52(48)58)36-15-11-34(30-54)12-16-36;1-3-5(2)4-6/h1-28H;3H,1-2H2
InChIKeyGOOXYKABYOYNIX-UHFFFAOYSA-N
XLogP13.62
TPSA128.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.94
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 129065173
2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane
CID 145427145
9-[3-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-cyanophenyl]carbazole-2-carbonitrile
CID 154957965
4-[4-[2-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 153301946
4-[3-[9-(3,4-dicyanophenyl)carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 121354175
4-[4-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 126747004
4-[4-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 118449308
4-[2-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 138708456
4-[3-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 118449201
4-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile
CID 122576052
9-[2-[2-cyano-5-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155080988
9-[4-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155080950

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile;2-methylidenebut-3-enenitrile?
The IUPAC name of 2-[2-cyano-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile;2-methylidenebut-3-enenitrile (CID 145427136) is 2-[2-cyano-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile;2-methylidenebut-3-enenitrile.
What is the SMILES notation for 2-[2-cyano-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile;2-methylidenebut-3-enenitrile?
The canonical SMILES for 2-[2-cyano-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile;2-methylidenebut-3-enenitrile is C=CC(=C)C#N.N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)c(-c3cc(-n4c5ccccc5c5cc(-c6ccc(C#N)cc6)ccc54)ccc3C#N)c2)cc1.
What is the InChIKey of 2-[2-cyano-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile;2-methylidenebut-3-enenitrile?
The InChIKey is GOOXYKABYOYNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28N6.C5H5N/c53-29-33-9-13-35(14-10-33)37-19-23-51-47(25-37)43-5-1-3-7-49(43)57(51)41-21-17-39(31-55)45(27-41)46-28-42(22-18-40(46)32-56)58-50-8-4-2-6-44(50)48-26-38(20-24-52(48)58)36-15-11-34(30-54)12-16-36;1-3-5(2)4-6/h1-28H;3H,1-2H2.
What are the key properties of 2-[2-cyano-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile;2-methylidenebut-3-enenitrile?
2-[2-cyano-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile;2-methylidenebut-3-enenitrile has a molecular weight of 815.94 g/mol, XLogP of 13.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile;2-methylidenebut-3-enenitrile is sourced from PubChem (CID 145427136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).