4-[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2,6-dipyridin-2-ylpyridine

C56H57N3O — CID 11434253

IUPAC4-[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2,6-dipyridin-2-ylpyridine
SMILESCOc1cc(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1C#Cc1cc(-c2ccccn2)nc(-c2ccccn2)c1
InChIInChI=1S/C56H57N3O/c1-53(2,3)44-28-38(29-45(36-44)54(4,5)6)20-23-41-34-43(25-22-40-32-50(48-18-14-16-26-57-48)59-51(33-40)49-19-15-17-27-58-49)52(60-13)35-42(41)24-21-39-30-46(55(7,8)9)37-47(31-39)56(10,11)12/h14-19,26-37H,1-13H3
InChIKeyFRUILFQJOSIWHH-UHFFFAOYSA-N
MW788.09 g/mol
LogP12.60
Rot. Bonds3

About 4-[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2,6-dipyridin-2-ylpyridine

4-[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 11434253) has the molecular formula C56H57N3O and a molecular weight of 788.09 g/mol. Its IUPAC name is 4-[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2,6-dipyridin-2-ylpyridine
PubChem CID11434253
Molecular FormulaC56H57N3O
Molecular Weight788.09 g/mol
Exact Mass787.45
IUPAC Name4-[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2,6-dipyridin-2-ylpyridine
SMILESCOc1cc(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1C#Cc1cc(-c2ccccn2)nc(-c2ccccn2)c1
InChIInChI=1S/C56H57N3O/c1-53(2,3)44-28-38(29-45(36-44)54(4,5)6)20-23-41-34-43(25-22-40-32-50(48-18-14-16-26-57-48)59-51(33-40)49-19-15-17-27-58-49)52(60-13)35-42(41)24-21-39-30-46(55(7,8)9)37-47(31-39)56(10,11)12/h14-19,26-37H,1-13H3
InChIKeyFRUILFQJOSIWHH-UHFFFAOYSA-N
XLogP12.60
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.09
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2,6-dipyridin-2-ylpyridine (CID 11434253) is 4-[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2,6-dipyridin-2-ylpyridine is COc1cc(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1C#Cc1cc(-c2ccccn2)nc(-c2ccccn2)c1.
What is the InChIKey of 4-[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is FRUILFQJOSIWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57N3O/c1-53(2,3)44-28-38(29-45(36-44)54(4,5)6)20-23-41-34-43(25-22-40-32-50(48-18-14-16-26-57-48)59-51(33-40)49-19-15-17-27-58-49)52(60-13)35-42(41)24-21-39-30-46(55(7,8)9)37-47(31-39)56(10,11)12/h14-19,26-37H,1-13H3.
What are the key properties of 4-[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2,6-dipyridin-2-ylpyridine?
4-[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 788.09 g/mol, XLogP of 12.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 11434253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).