2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile

C42H21N9 — CID 171607155

IUPAC2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3-c2ccc(-c3ncc(C#N)cn3)cc2-c2ncc(C#N)cn2)cc1
InChIInChI=1S/C42H21N9/c43-18-26-1-5-30(6-2-26)32-9-12-38-35(15-32)36-16-33(31-7-3-27(19-44)4-8-31)10-13-39(36)51(38)40-14-11-34(41-47-22-28(20-45)23-48-41)17-37(40)42-49-24-29(21-46)25-50-42/h1-17,22-25H
InChIKeyWWUHYHMFYYPDBI-UHFFFAOYSA-N
MW651.69 g/mol
LogP8.52
Rot. Bonds5

About 2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile

2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 171607155) has the molecular formula C42H21N9 and a molecular weight of 651.69 g/mol. Its IUPAC name is 2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile
PubChem CID171607155
Molecular FormulaC42H21N9
Molecular Weight651.69 g/mol
Exact Mass651.19
IUPAC Name2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3-c2ccc(-c3ncc(C#N)cn3)cc2-c2ncc(C#N)cn2)cc1
InChIInChI=1S/C42H21N9/c43-18-26-1-5-30(6-2-26)32-9-12-38-35(15-32)36-16-33(31-7-3-27(19-44)4-8-31)10-13-39(36)51(38)40-14-11-34(41-47-22-28(20-45)23-48-41)17-37(40)42-49-24-29(21-46)25-50-42/h1-17,22-25H
InChIKeyWWUHYHMFYYPDBI-UHFFFAOYSA-N
XLogP8.52
TPSA151.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.69
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

9-[2,4-bis(5-cyanopyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
CID 171607192
2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile
CID 171607128
2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile
CID 171607158
2-[3-(5-cyanopyrimidin-2-yl)-4-[3-(2,4-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
CID 171607162
5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 170284994
4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421119
4-[4-(3,6-diphenylcarbazol-9-yl)-3-[4-(3,6-diphenylcarbazol-9-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139496057
3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 170134707
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(5-phenylpyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 164744322
4-[4-[5-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 170664857
4-[9-[2-[3-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 162500780
4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421307

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile (CID 171607155) is 2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile is N#Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3-c2ccc(-c3ncc(C#N)cn3)cc2-c2ncc(C#N)cn2)cc1.
What is the InChIKey of 2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is WWUHYHMFYYPDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H21N9/c43-18-26-1-5-30(6-2-26)32-9-12-38-35(15-32)36-16-33(31-7-3-27(19-44)4-8-31)10-13-39(36)51(38)40-14-11-34(41-47-22-28(20-45)23-48-41)17-37(40)42-49-24-29(21-46)25-50-42/h1-17,22-25H.
What are the key properties of 2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile?
2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 651.69 g/mol, XLogP of 8.52, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171607155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).