4-[2-[3,5-bis[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]phenyl]ethynyl]-2,6-dipyridin-2-ylpyridine

C57H33N9 — CID 15832411

IUPAC4-[2-[3,5-bis[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]phenyl]ethynyl]-2,6-dipyridin-2-ylpyridine
SMILESC(#Cc1cc(-c2ccccn2)nc(-c2ccccn2)c1)c1cc(C#Cc2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc(C#Cc2cc(-c3ccccn3)nc(-c3ccccn3)c2)c1
InChIInChI=1S/C57H33N9/c1-7-25-58-46(13-1)52-34-43(35-53(64-52)47-14-2-8-26-59-47)22-19-40-31-41(20-23-44-36-54(48-15-3-9-27-60-48)65-55(37-44)49-16-4-10-28-61-49)33-42(32-40)21-24-45-38-56(50-17-5-11-29-62-50)66-57(39-45)51-18-6-12-30-63-51/h1-18,25-39H
InChIKeyRDEKXCFYZVKZMV-UHFFFAOYSA-N
MW843.95 g/mol
LogP10.44
Rot. Bonds6

About 4-[2-[3,5-bis[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]phenyl]ethynyl]-2,6-dipyridin-2-ylpyridine

4-[2-[3,5-bis[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]phenyl]ethynyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 15832411) has the molecular formula C57H33N9 and a molecular weight of 843.95 g/mol. Its IUPAC name is 4-[2-[3,5-bis[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]phenyl]ethynyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[2-[3,5-bis[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]phenyl]ethynyl]-2,6-dipyridin-2-ylpyridine
PubChem CID15832411
Molecular FormulaC57H33N9
Molecular Weight843.95 g/mol
Exact Mass843.29
IUPAC Name4-[2-[3,5-bis[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]phenyl]ethynyl]-2,6-dipyridin-2-ylpyridine
SMILESC(#Cc1cc(-c2ccccn2)nc(-c2ccccn2)c1)c1cc(C#Cc2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc(C#Cc2cc(-c3ccccn3)nc(-c3ccccn3)c2)c1
InChIInChI=1S/C57H33N9/c1-7-25-58-46(13-1)52-34-43(35-53(64-52)47-14-2-8-26-59-47)22-19-40-31-41(20-23-44-36-54(48-15-3-9-27-60-48)65-55(37-44)49-16-4-10-28-61-49)33-42(32-40)21-24-45-38-56(50-17-5-11-29-62-50)66-57(39-45)51-18-6-12-30-63-51/h1-18,25-39H
InChIKeyRDEKXCFYZVKZMV-UHFFFAOYSA-N
XLogP10.44
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.95
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-bis[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]phenyl]ethynyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[2-[3,5-bis[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]phenyl]ethynyl]-2,6-dipyridin-2-ylpyridine (CID 15832411) is 4-[2-[3,5-bis[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]phenyl]ethynyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[2-[3,5-bis[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]phenyl]ethynyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[2-[3,5-bis[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]phenyl]ethynyl]-2,6-dipyridin-2-ylpyridine is C(#Cc1cc(-c2ccccn2)nc(-c2ccccn2)c1)c1cc(C#Cc2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc(C#Cc2cc(-c3ccccn3)nc(-c3ccccn3)c2)c1.
What is the InChIKey of 4-[2-[3,5-bis[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]phenyl]ethynyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is RDEKXCFYZVKZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N9/c1-7-25-58-46(13-1)52-34-43(35-53(64-52)47-14-2-8-26-59-47)22-19-40-31-41(20-23-44-36-54(48-15-3-9-27-60-48)65-55(37-44)49-16-4-10-28-61-49)33-42(32-40)21-24-45-38-56(50-17-5-11-29-62-50)66-57(39-45)51-18-6-12-30-63-51/h1-18,25-39H.
What are the key properties of 4-[2-[3,5-bis[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]phenyl]ethynyl]-2,6-dipyridin-2-ylpyridine?
4-[2-[3,5-bis[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]phenyl]ethynyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 843.95 g/mol, XLogP of 10.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-bis[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]phenyl]ethynyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 15832411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).