2,4,6-tris(2,6-dipyridin-2-ylphenyl)benzene-1,3,5-tricarbonitrile

C57H33N9 — CID 88948040

IUPAC2,4,6-tris(2,6-dipyridin-2-ylphenyl)benzene-1,3,5-tricarbonitrile
SMILESN#Cc1c(-c2c(-c3ccccn3)cccc2-c2ccccn2)c(C#N)c(-c2c(-c3ccccn3)cccc2-c2ccccn2)c(C#N)c1-c1c(-c2ccccn2)cccc1-c1ccccn1
InChIInChI=1S/C57H33N9/c58-34-43-55(52-37(46-22-1-7-28-61-46)16-13-17-38(52)47-23-2-8-29-62-47)44(35-59)57(54-41(50-26-5-11-32-65-50)20-15-21-42(54)51-27-6-12-33-66-51)45(36-60)56(43)53-39(48-24-3-9-30-63-48)18-14-19-40(53)49-25-4-10-31-64-49/h1-33H
InChIKeySFQJKYKXWKQLOZ-UHFFFAOYSA-N
MW843.95 g/mol
LogP12.67
Rot. Bonds9

About 2,4,6-tris(2,6-dipyridin-2-ylphenyl)benzene-1,3,5-tricarbonitrile

2,4,6-tris(2,6-dipyridin-2-ylphenyl)benzene-1,3,5-tricarbonitrile (PubChem CID 88948040) has the molecular formula C57H33N9 and a molecular weight of 843.95 g/mol. Its IUPAC name is 2,4,6-tris(2,6-dipyridin-2-ylphenyl)benzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2,4,6-tris(2,6-dipyridin-2-ylphenyl)benzene-1,3,5-tricarbonitrile
PubChem CID88948040
Molecular FormulaC57H33N9
Molecular Weight843.95 g/mol
Exact Mass843.29
IUPAC Name2,4,6-tris(2,6-dipyridin-2-ylphenyl)benzene-1,3,5-tricarbonitrile
SMILESN#Cc1c(-c2c(-c3ccccn3)cccc2-c2ccccn2)c(C#N)c(-c2c(-c3ccccn3)cccc2-c2ccccn2)c(C#N)c1-c1c(-c2ccccn2)cccc1-c1ccccn1
InChIInChI=1S/C57H33N9/c58-34-43-55(52-37(46-22-1-7-28-61-46)16-13-17-38(52)47-23-2-8-29-62-47)44(35-59)57(54-41(50-26-5-11-32-65-50)20-15-21-42(54)51-27-6-12-33-66-51)45(36-60)56(43)53-39(48-24-3-9-30-63-48)18-14-19-40(53)49-25-4-10-31-64-49/h1-33H
InChIKeySFQJKYKXWKQLOZ-UHFFFAOYSA-N
XLogP12.67
TPSA148.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.95
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(2,6-dipyridin-2-ylphenyl)benzene-1,3,5-tricarbonitrile?
The IUPAC name of 2,4,6-tris(2,6-dipyridin-2-ylphenyl)benzene-1,3,5-tricarbonitrile (CID 88948040) is 2,4,6-tris(2,6-dipyridin-2-ylphenyl)benzene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2,4,6-tris(2,6-dipyridin-2-ylphenyl)benzene-1,3,5-tricarbonitrile?
The canonical SMILES for 2,4,6-tris(2,6-dipyridin-2-ylphenyl)benzene-1,3,5-tricarbonitrile is N#Cc1c(-c2c(-c3ccccn3)cccc2-c2ccccn2)c(C#N)c(-c2c(-c3ccccn3)cccc2-c2ccccn2)c(C#N)c1-c1c(-c2ccccn2)cccc1-c1ccccn1.
What is the InChIKey of 2,4,6-tris(2,6-dipyridin-2-ylphenyl)benzene-1,3,5-tricarbonitrile?
The InChIKey is SFQJKYKXWKQLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N9/c58-34-43-55(52-37(46-22-1-7-28-61-46)16-13-17-38(52)47-23-2-8-29-62-47)44(35-59)57(54-41(50-26-5-11-32-65-50)20-15-21-42(54)51-27-6-12-33-66-51)45(36-60)56(43)53-39(48-24-3-9-30-63-48)18-14-19-40(53)49-25-4-10-31-64-49/h1-33H.
What are the key properties of 2,4,6-tris(2,6-dipyridin-2-ylphenyl)benzene-1,3,5-tricarbonitrile?
2,4,6-tris(2,6-dipyridin-2-ylphenyl)benzene-1,3,5-tricarbonitrile has a molecular weight of 843.95 g/mol, XLogP of 12.67, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(2,6-dipyridin-2-ylphenyl)benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 88948040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).