5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile

C54H26N8 — CID 142465799

IUPAC5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc(-c5cc(C#N)cc(C#N)c5)cc43)c(C#N)c(-n3c4ccccc4c4ccc(-c5cc(C#N)cc(C#N)c5)cc43)c2)c1
InChIInChI=1S/C54H26N8/c55-27-33-6-5-7-38(18-33)43-25-53(61-49-10-3-1-8-44(49)46-14-12-39(23-51(46)61)41-19-34(28-56)16-35(20-41)29-57)48(32-60)54(26-43)62-50-11-4-2-9-45(50)47-15-13-40(24-52(47)62)42-21-36(30-58)17-37(22-42)31-59/h1-26H
InChIKeyVHBFOSWWUMJWJN-UHFFFAOYSA-N
MW786.86 g/mol
LogP12.11
Rot. Bonds5

About 5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile

5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 142465799) has the molecular formula C54H26N8 and a molecular weight of 786.86 g/mol. Its IUPAC name is 5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID142465799
Molecular FormulaC54H26N8
Molecular Weight786.86 g/mol
Exact Mass786.23
IUPAC Name5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc(-c5cc(C#N)cc(C#N)c5)cc43)c(C#N)c(-n3c4ccccc4c4ccc(-c5cc(C#N)cc(C#N)c5)cc43)c2)c1
InChIInChI=1S/C54H26N8/c55-27-33-6-5-7-38(18-33)43-25-53(61-49-10-3-1-8-44(49)46-14-12-39(23-51(46)61)41-19-34(28-56)16-35(20-41)29-57)48(32-60)54(26-43)62-50-11-4-2-9-45(50)47-15-13-40(24-52(47)62)42-21-36(30-58)17-37(22-42)31-59/h1-26H
InChIKeyVHBFOSWWUMJWJN-UHFFFAOYSA-N
XLogP12.11
TPSA152.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.86
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
4-(3-cyanophenyl)-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 155646771
4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 146238092
4-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 142465875
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300612
2,6-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155377762
2,6-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155377637
2,6-bis[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 159473488
2,6-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155377522
2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 140846724
2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 142466030
5-[9-[3-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 146238063

Frequently Asked Questions

What is the IUPAC name of 5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 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) is 5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is N#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc(-c5cc(C#N)cc(C#N)c5)cc43)c(C#N)c(-n3c4ccccc4c4ccc(-c5cc(C#N)cc(C#N)c5)cc43)c2)c1.
What is the InChIKey of 5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is VHBFOSWWUMJWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H26N8/c55-27-33-6-5-7-38(18-33)43-25-53(61-49-10-3-1-8-44(49)46-14-12-39(23-51(46)61)41-19-34(28-56)16-35(20-41)29-57)48(32-60)54(26-43)62-50-11-4-2-9-45(50)47-15-13-40(24-52(47)62)42-21-36(30-58)17-37(22-42)31-59/h1-26H.
What are the key properties of 5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 786.86 g/mol, XLogP of 12.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 142465799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).