2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile

C54H34N6 — CID 126730724

IUPAC2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(-c2ccc(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc2)cc(C#N)c1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C54H34N6/c55-35-41-31-40(32-42(36-56)53(41)50-34-49(38-15-5-1-6-16-38)57-54(58-50)39-17-7-2-8-18-39)37-25-27-45(28-26-37)60-51-24-14-13-23-47(51)48-33-46(29-30-52(48)60)59(43-19-9-3-10-20-43)44-21-11-4-12-22-44/h1-34H
InChIKeyPTNUYPXPQOQMJX-UHFFFAOYSA-N
MW766.91 g/mol
LogP13.45
Rot. Bonds8

About 2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile

2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile (PubChem CID 126730724) has the molecular formula C54H34N6 and a molecular weight of 766.91 g/mol. Its IUPAC name is 2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
PubChem CID126730724
Molecular FormulaC54H34N6
Molecular Weight766.91 g/mol
Exact Mass766.28
IUPAC Name2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(-c2ccc(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc2)cc(C#N)c1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C54H34N6/c55-35-41-31-40(32-42(36-56)53(41)50-34-49(38-15-5-1-6-16-38)57-54(58-50)39-17-7-2-8-18-39)37-25-27-45(28-26-37)60-51-24-14-13-23-47(51)48-33-46(29-30-52(48)60)59(43-19-9-3-10-20-43)44-21-11-4-12-22-44/h1-34H
InChIKeyPTNUYPXPQOQMJX-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

2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 126730712
4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile
CID 126730725
5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
CID 126730097
4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile
CID 126734391
9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 126730125
5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 126735104
9-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-dimethylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 126730632
5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 126730302
5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile
CID 126734829
2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 126730090
2-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
CID 126734518
9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 135252863

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile (CID 126730724) is 2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(-c2ccc(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc2)cc(C#N)c1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is PTNUYPXPQOQMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N6/c55-35-41-31-40(32-42(36-56)53(41)50-34-49(38-15-5-1-6-16-38)57-54(58-50)39-17-7-2-8-18-39)37-25-27-45(28-26-37)60-51-24-14-13-23-47(51)48-33-46(29-30-52(48)60)59(43-19-9-3-10-20-43)44-21-11-4-12-22-44/h1-34H.
What are the key properties of 2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?
2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile 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 2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 126730724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).