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

C55H33N7 — CID 126734829

IUPAC5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)cc4)c(C#N)c3)nc(-c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C55H33N7/c56-34-37-15-19-40(20-16-37)51-33-52(60-55(59-51)41-21-17-38(35-57)18-22-41)42-25-29-48(43(31-42)36-58)39-23-26-46(27-24-39)62-53-14-8-7-13-49(53)50-32-47(28-30-54(50)62)61(44-9-3-1-4-10-44)45-11-5-2-6-12-45/h1-33H
InChIKeyDVPXCADISUZVBS-UHFFFAOYSA-N
MW791.92 g/mol
LogP13.33
Rot. Bonds8

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

5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile (PubChem CID 126734829) has the molecular formula C55H33N7 and a molecular weight of 791.92 g/mol. Its IUPAC name is 5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile
PubChem CID126734829
Molecular FormulaC55H33N7
Molecular Weight791.92 g/mol
Exact Mass791.28
IUPAC Name5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)cc4)c(C#N)c3)nc(-c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C55H33N7/c56-34-37-15-19-40(20-16-37)51-33-52(60-55(59-51)41-21-17-38(35-57)18-22-41)42-25-29-48(43(31-42)36-58)39-23-26-46(27-24-39)62-53-14-8-7-13-49(53)50-32-47(28-30-54(50)62)61(44-9-3-1-4-10-44)45-11-5-2-6-12-45/h1-33H
InChIKeyDVPXCADISUZVBS-UHFFFAOYSA-N
XLogP13.33
TPSA105.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.92
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 126734601
4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile
CID 126730725
4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile
CID 126734391
5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 126730302
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
5-[3-(N-(4-cyanophenyl)anilino)-6-(N-(4-isocyanophenyl)anilino)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 140779396
9-[6-carbazol-9-yl-9-[4-[4-[2-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 126734537
2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 126734782
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-[4-[3-(4-isocyano-N-(4-isocyanophenyl)anilino)carbazol-9-yl]phenyl]benzonitrile
CID 140779542
2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[3,5-diisocyano-4-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile;4-[2-(4-cyanophenyl)-6-[4-[3,5-diisocyano-4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 162188288
5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 126734487
3-[6-[4-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]-2-(3-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126734443

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile?
The IUPAC name of 5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile (CID 126734829) is 5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile.
What is the SMILES notation for 5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile?
The canonical SMILES for 5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)cc4)c(C#N)c3)nc(-c3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile?
The InChIKey is DVPXCADISUZVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N7/c56-34-37-15-19-40(20-16-37)51-33-52(60-55(59-51)41-21-17-38(35-57)18-22-41)42-25-29-48(43(31-42)36-58)39-23-26-46(27-24-39)62-53-14-8-7-13-49(53)50-32-47(28-30-54(50)62)61(44-9-3-1-4-10-44)45-11-5-2-6-12-45/h1-33H.
What are the key properties of 5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile?
5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile has a molecular weight of 791.92 g/mol, XLogP of 13.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 126734829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).