4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile

C54H34N6 — CID 126734391

IUPAC4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc2)cc1
InChIInChI=1S/C54H34N6/c55-35-37-15-25-44(26-16-37)59(45-27-17-38(36-56)18-28-45)47-31-32-53-49(33-47)48-13-7-8-14-52(48)60(53)46-29-23-40(24-30-46)39-19-21-42(22-20-39)51-34-50(41-9-3-1-4-10-41)57-54(58-51)43-11-5-2-6-12-43/h1-34H
InChIKeyULGVBENJLRJQAI-UHFFFAOYSA-N
MW766.91 g/mol
LogP13.45
Rot. Bonds8

About 4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile

4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile (PubChem CID 126734391) has the molecular formula C54H34N6 and a molecular weight of 766.91 g/mol. Its IUPAC name is 4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile.

Molecular Properties

Compound Name4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile
PubChem CID126734391
Molecular FormulaC54H34N6
Molecular Weight766.91 g/mol
Exact Mass766.28
IUPAC Name4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc2)cc1
InChIInChI=1S/C54H34N6/c55-35-37-15-25-44(26-16-37)59(45-27-17-38(36-56)18-28-45)47-31-32-53-49(33-47)48-13-7-8-14-52(48)60(53)46-29-23-40(24-30-46)39-19-21-42(22-20-39)51-34-50(41-9-3-1-4-10-41)57-54(58-51)43-11-5-2-6-12-43/h1-34H
InChIKeyULGVBENJLRJQAI-UHFFFAOYSA-N
XLogP13.45
TPSA81.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.91
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile
CID 126730725
5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile
CID 126734829
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
2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 126730724
2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 126730712
3-[6-[4-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]-2-(3-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126734443
5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 126734487
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
4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126730531
4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile
CID 140779389
4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile
CID 144596017
2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 126734678

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile?
The IUPAC name of 4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile (CID 126734391) is 4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile.
What is the SMILES notation for 4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile?
The canonical SMILES for 4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile is N#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc2)cc1.
What is the InChIKey of 4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile?
The InChIKey is ULGVBENJLRJQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N6/c55-35-37-15-25-44(26-16-37)59(45-27-17-38(36-56)18-28-45)47-31-32-53-49(33-47)48-13-7-8-14-52(48)60(53)46-29-23-40(24-30-46)39-19-21-42(22-20-39)51-34-50(41-9-3-1-4-10-41)57-54(58-51)43-11-5-2-6-12-43/h1-34H.
What are the key properties of 4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile?
4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile has a molecular weight of 766.91 g/mol, XLogP of 13.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile is sourced from PubChem (CID 126734391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).