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

C55H31N7 — CID 126734798

IUPAC2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)cc2C#N)nc(-c2ccccc2C#N)n1
InChIInChI=1S/C55H31N7/c56-32-37-11-1-3-13-42(37)49-31-50(60-55(59-49)44-14-4-2-12-38(44)33-57)43-27-23-36(29-39(43)34-58)35-21-24-40(25-22-35)61-53-20-10-7-17-47(53)48-30-41(26-28-54(48)61)62-51-18-8-5-15-45(51)46-16-6-9-19-52(46)62/h1-31H
InChIKeyNESZEGFHQQTUQM-UHFFFAOYSA-N
MW789.90 g/mol
LogP12.95
Rot. Bonds6

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

2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile (PubChem CID 126734798) has the molecular formula C55H31N7 and a molecular weight of 789.90 g/mol. Its IUPAC name is 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
PubChem CID126734798
Molecular FormulaC55H31N7
Molecular Weight789.90 g/mol
Exact Mass789.26
IUPAC Name2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)cc2C#N)nc(-c2ccccc2C#N)n1
InChIInChI=1S/C55H31N7/c56-32-37-11-1-3-13-42(37)49-31-50(60-55(59-49)44-14-4-2-12-38(44)33-57)43-27-23-36(29-39(43)34-58)35-21-24-40(25-22-35)61-53-20-10-7-17-47(53)48-30-41(26-28-54(48)61)62-51-18-8-5-15-45(51)46-16-6-9-19-52(46)62/h1-31H
InChIKeyNESZEGFHQQTUQM-UHFFFAOYSA-N
XLogP12.95
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.90
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734719
2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734753
9-[9-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 126734413
5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 126730529
2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 126735062
2-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile
CID 140779790
2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 126734566
2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 126734406
9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 126734716
2-[6-[4-[4-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]-2-(2-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126734495
2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile
CID 126730086
2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile
CID 126734493

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile (CID 126734798) is 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile is N#Cc1ccccc1-c1cc(-c2ccc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)cc2C#N)nc(-c2ccccc2C#N)n1.
What is the InChIKey of 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is NESZEGFHQQTUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31N7/c56-32-37-11-1-3-13-42(37)49-31-50(60-55(59-49)44-14-4-2-12-38(44)33-57)43-27-23-36(29-39(43)34-58)35-21-24-40(25-22-35)61-53-20-10-7-17-47(53)48-30-41(26-28-54(48)61)62-51-18-8-5-15-45(51)46-16-6-9-19-52(46)62/h1-31H.
What are the key properties of 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile?
2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 789.90 g/mol, XLogP of 12.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 126734798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).