5-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]benzene-1,3-dicarbonitrile

C57H41N5 — CID 165148385

IUPAC5-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2ccnc(-c3ccc(-c4ccccc4-c4cc(CCc5ccc(-c6ccccn6)cc5)cc(CCc5ccc(-c6ccccn6)cc5)c4)cc3)c2)c1
InChIInChI=1S/C57H41N5/c58-38-44-32-45(39-59)36-51(35-44)50-27-30-62-57(37-50)49-25-23-46(24-26-49)53-7-1-2-8-54(53)52-33-42(13-11-40-15-19-47(20-16-40)55-9-3-5-28-60-55)31-43(34-52)14-12-41-17-21-48(22-18-41)56-10-4-6-29-61-56/h1-10,15-37H,11-14H2
InChIKeyKSULBEZJDWRYNB-UHFFFAOYSA-N
MW795.99 g/mol
LogP13.19
Rot. Bonds12

About 5-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]benzene-1,3-dicarbonitrile

5-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]benzene-1,3-dicarbonitrile (PubChem CID 165148385) has the molecular formula C57H41N5 and a molecular weight of 795.99 g/mol. Its IUPAC name is 5-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]benzene-1,3-dicarbonitrile
PubChem CID165148385
Molecular FormulaC57H41N5
Molecular Weight795.99 g/mol
Exact Mass795.34
IUPAC Name5-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2ccnc(-c3ccc(-c4ccccc4-c4cc(CCc5ccc(-c6ccccn6)cc5)cc(CCc5ccc(-c6ccccn6)cc5)c4)cc3)c2)c1
InChIInChI=1S/C57H41N5/c58-38-44-32-45(39-59)36-51(35-44)50-27-30-62-57(37-50)49-25-23-46(24-26-49)53-7-1-2-8-54(53)52-33-42(13-11-40-15-19-47(20-16-40)55-9-3-5-28-60-55)31-43(34-52)14-12-41-17-21-48(22-18-41)56-10-4-6-29-61-56/h1-10,15-37H,11-14H2
InChIKeyKSULBEZJDWRYNB-UHFFFAOYSA-N
XLogP13.19
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.99
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]phenyl]-trimethylsilane
CID 165148525
2-[4-[2-[3,5-bis[2-[4-(6-phenyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-(4-phenylphenyl)pyridine
CID 165148975
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-3-[4-(3-phenylphenyl)phenyl]phenyl]pyridine
CID 164776327
4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]benzonitrile
CID 169297564
2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile
CID 165149669
2-[4-[2-[3,5-bis[2-[4-(3-phenylimidazolidin-1-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-(4-phenylphenyl)pyridine
CID 165149093
2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-[4-(1,4,4-trimethylcyclohexyl)phenyl]pyridine
CID 169048659
2-[4-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]-4-fluorophenyl]phenyl]-4-(4-phenylphenyl)pyridine
CID 165148303
4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]-3-fluorobenzonitrile
CID 169297634
2,3-dimethyl-10-[2-[3-[2-[4-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]imidazo[1,2-f]phenanthridine
CID 176729035
1-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-7-phenyl-[1]benzofuro[2,3-c]pyridine
CID 176729025
2-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]ethyl]phenyl]-4-phenylpyridine
CID 139429234

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]benzene-1,3-dicarbonitrile (CID 165148385) is 5-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccnc(-c3ccc(-c4ccccc4-c4cc(CCc5ccc(-c6ccccn6)cc5)cc(CCc5ccc(-c6ccccn6)cc5)c4)cc3)c2)c1.
What is the InChIKey of 5-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]benzene-1,3-dicarbonitrile?
The InChIKey is KSULBEZJDWRYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N5/c58-38-44-32-45(39-59)36-51(35-44)50-27-30-62-57(37-50)49-25-23-46(24-26-49)53-7-1-2-8-54(53)52-33-42(13-11-40-15-19-47(20-16-40)55-9-3-5-28-60-55)31-43(34-52)14-12-41-17-21-48(22-18-41)56-10-4-6-29-61-56/h1-10,15-37H,11-14H2.
What are the key properties of 5-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]benzene-1,3-dicarbonitrile?
5-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]benzene-1,3-dicarbonitrile has a molecular weight of 795.99 g/mol, XLogP of 13.19, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 165148385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).