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

C54H30N12 — CID 142465963

IUPAC4-(3-cyanophenyl)-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cccc(-c2c(-n3c4ccc(-c5ncccn5)cc4c4cc(-c5ncccn5)ccc43)cc(C#N)cc2-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c1
InChIInChI=1S/C54H30N12/c55-31-33-6-1-7-35(24-33)50-48(65-44-12-8-36(51-57-16-2-17-58-51)27-40(44)41-28-37(9-13-45(41)65)52-59-18-3-19-60-52)25-34(32-56)26-49(50)66-46-14-10-38(53-61-20-4-21-62-53)29-42(46)43-30-39(11-15-47(43)66)54-63-22-5-23-64-54/h1-30H
InChIKeyIRAZBRRZIDAZBK-UHFFFAOYSA-N
MW846.92 g/mol
LogP11.12
Rot. Bonds7

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

4-(3-cyanophenyl)-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 142465963) has the molecular formula C54H30N12 and a molecular weight of 846.92 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-(3-cyanophenyl)-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
PubChem CID142465963
Molecular FormulaC54H30N12
Molecular Weight846.92 g/mol
Exact Mass846.27
IUPAC Name4-(3-cyanophenyl)-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cccc(-c2c(-n3c4ccc(-c5ncccn5)cc4c4cc(-c5ncccn5)ccc43)cc(C#N)cc2-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c1
InChIInChI=1S/C54H30N12/c55-31-33-6-1-7-35(24-33)50-48(65-44-12-8-36(51-57-16-2-17-58-51)27-40(44)41-28-37(9-13-45(41)65)52-59-18-3-19-60-52)25-34(32-56)26-49(50)66-46-14-10-38(53-61-20-4-21-62-53)29-42(46)43-30-39(11-15-47(43)66)54-63-22-5-23-64-54/h1-30H
InChIKeyIRAZBRRZIDAZBK-UHFFFAOYSA-N
XLogP11.12
TPSA160.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.92
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

3,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 142465868
3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155377908
4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 159631677
3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 137386643
3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 146237910
3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 142465982
4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 155427641
3-[3,5-bis[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544391
4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 146238092
5-[9-[3-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 146847580
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 138729186
4-[9-[3-[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-cyano-2-(3-cyanophenyl)phenyl]-7-(2,4-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 146237996

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenyl)-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-(3-cyanophenyl)-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (CID 142465963) is 4-(3-cyanophenyl)-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-(3-cyanophenyl)-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-(3-cyanophenyl)-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is N#Cc1cccc(-c2c(-n3c4ccc(-c5ncccn5)cc4c4cc(-c5ncccn5)ccc43)cc(C#N)cc2-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c1.
What is the InChIKey of 4-(3-cyanophenyl)-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The InChIKey is IRAZBRRZIDAZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N12/c55-31-33-6-1-7-35(24-33)50-48(65-44-12-8-36(51-57-16-2-17-58-51)27-40(44)41-28-37(9-13-45(41)65)52-59-18-3-19-60-52)25-34(32-56)26-49(50)66-46-14-10-38(53-61-20-4-21-62-53)29-42(46)43-30-39(11-15-47(43)66)54-63-22-5-23-64-54/h1-30H.
What are the key properties of 4-(3-cyanophenyl)-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
4-(3-cyanophenyl)-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 846.92 g/mol, XLogP of 11.12, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenyl)-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 142465963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).