4-[2-[3,5-bis[2-[2,6-bis(6-ethoxy-2-pyridinyl)-4-pyridinyl]ethynyl]phenyl]ethynyl]-2,6-bis(6-ethoxy-2-pyridinyl)pyridine

C69H57N9O6 — CID 122226842

IUPAC4-[2-[3,5-bis[2-[2,6-bis(6-ethoxy-2-pyridinyl)-4-pyridinyl]ethynyl]phenyl]ethynyl]-2,6-bis(6-ethoxy-2-pyridinyl)pyridine
SMILESCCOc1cccc(-c2cc(C#Cc3cc(C#Cc4cc(-c5cccc(OCC)n5)nc(-c5cccc(OCC)n5)c4)cc(C#Cc4cc(-c5cccc(OCC)n5)nc(-c5cccc(OCC)n5)c4)c3)cc(-c3cccc(OCC)n3)n2)n1
InChIInChI=1S/C69H57N9O6/c1-7-79-64-25-13-19-52(73-64)58-40-49(41-59(70-58)53-20-14-26-65(74-53)80-8-2)34-31-46-37-47(32-35-50-42-60(54-21-15-27-66(75-54)81-9-3)71-61(43-50)55-22-16-28-67(76-55)82-10-4)39-48(38-46)33-36-51-44-62(56-23-17-29-68(77-56)83-11-5)72-63(45-51)57-24-18-30-69(78-57)84-12-6/h13-30,37-45H,7-12H2,1-6H3
InChIKeyLDFBNPGULDENHQ-UHFFFAOYSA-N
MW1108.27 g/mol
LogP12.84
Rot. Bonds18

About 4-[2-[3,5-bis[2-[2,6-bis(6-ethoxy-2-pyridinyl)-4-pyridinyl]ethynyl]phenyl]ethynyl]-2,6-bis(6-ethoxy-2-pyridinyl)pyridine

4-[2-[3,5-bis[2-[2,6-bis(6-ethoxy-2-pyridinyl)-4-pyridinyl]ethynyl]phenyl]ethynyl]-2,6-bis(6-ethoxy-2-pyridinyl)pyridine (PubChem CID 122226842) has the molecular formula C69H57N9O6 and a molecular weight of 1108.27 g/mol. Its IUPAC name is 4-[2-[3,5-bis[2-[2,6-bis(6-ethoxy-2-pyridinyl)-4-pyridinyl]ethynyl]phenyl]ethynyl]-2,6-bis(6-ethoxy-2-pyridinyl)pyridine.

Molecular Properties

Compound Name4-[2-[3,5-bis[2-[2,6-bis(6-ethoxy-2-pyridinyl)-4-pyridinyl]ethynyl]phenyl]ethynyl]-2,6-bis(6-ethoxy-2-pyridinyl)pyridine
PubChem CID122226842
Molecular FormulaC69H57N9O6
Molecular Weight1108.27 g/mol
Exact Mass1107.44
IUPAC Name4-[2-[3,5-bis[2-[2,6-bis(6-ethoxy-2-pyridinyl)-4-pyridinyl]ethynyl]phenyl]ethynyl]-2,6-bis(6-ethoxy-2-pyridinyl)pyridine
SMILESCCOc1cccc(-c2cc(C#Cc3cc(C#Cc4cc(-c5cccc(OCC)n5)nc(-c5cccc(OCC)n5)c4)cc(C#Cc4cc(-c5cccc(OCC)n5)nc(-c5cccc(OCC)n5)c4)c3)cc(-c3cccc(OCC)n3)n2)n1
InChIInChI=1S/C69H57N9O6/c1-7-79-64-25-13-19-52(73-64)58-40-49(41-59(70-58)53-20-14-26-65(74-53)80-8-2)34-31-46-37-47(32-35-50-42-60(54-21-15-27-66(75-54)81-9-3)71-61(43-50)55-22-16-28-67(76-55)82-10-4)39-48(38-46)33-36-51-44-62(56-23-17-29-68(77-56)83-11-5)72-63(45-51)57-24-18-30-69(78-57)84-12-6/h13-30,37-45H,7-12H2,1-6H3
InChIKeyLDFBNPGULDENHQ-UHFFFAOYSA-N
XLogP12.84
TPSA171.39 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.27
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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-bis(6-ethoxy-2-pyridinyl)-4-pyridinyl]ethynyl]phenyl]ethynyl]-2,6-bis(6-ethoxy-2-pyridinyl)pyridine?
The IUPAC name of 4-[2-[3,5-bis[2-[2,6-bis(6-ethoxy-2-pyridinyl)-4-pyridinyl]ethynyl]phenyl]ethynyl]-2,6-bis(6-ethoxy-2-pyridinyl)pyridine (CID 122226842) is 4-[2-[3,5-bis[2-[2,6-bis(6-ethoxy-2-pyridinyl)-4-pyridinyl]ethynyl]phenyl]ethynyl]-2,6-bis(6-ethoxy-2-pyridinyl)pyridine.
What is the SMILES notation for 4-[2-[3,5-bis[2-[2,6-bis(6-ethoxy-2-pyridinyl)-4-pyridinyl]ethynyl]phenyl]ethynyl]-2,6-bis(6-ethoxy-2-pyridinyl)pyridine?
The canonical SMILES for 4-[2-[3,5-bis[2-[2,6-bis(6-ethoxy-2-pyridinyl)-4-pyridinyl]ethynyl]phenyl]ethynyl]-2,6-bis(6-ethoxy-2-pyridinyl)pyridine is CCOc1cccc(-c2cc(C#Cc3cc(C#Cc4cc(-c5cccc(OCC)n5)nc(-c5cccc(OCC)n5)c4)cc(C#Cc4cc(-c5cccc(OCC)n5)nc(-c5cccc(OCC)n5)c4)c3)cc(-c3cccc(OCC)n3)n2)n1.
What is the InChIKey of 4-[2-[3,5-bis[2-[2,6-bis(6-ethoxy-2-pyridinyl)-4-pyridinyl]ethynyl]phenyl]ethynyl]-2,6-bis(6-ethoxy-2-pyridinyl)pyridine?
The InChIKey is LDFBNPGULDENHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H57N9O6/c1-7-79-64-25-13-19-52(73-64)58-40-49(41-59(70-58)53-20-14-26-65(74-53)80-8-2)34-31-46-37-47(32-35-50-42-60(54-21-15-27-66(75-54)81-9-3)71-61(43-50)55-22-16-28-67(76-55)82-10-4)39-48(38-46)33-36-51-44-62(56-23-17-29-68(77-56)83-11-5)72-63(45-51)57-24-18-30-69(78-57)84-12-6/h13-30,37-45H,7-12H2,1-6H3.
What are the key properties of 4-[2-[3,5-bis[2-[2,6-bis(6-ethoxy-2-pyridinyl)-4-pyridinyl]ethynyl]phenyl]ethynyl]-2,6-bis(6-ethoxy-2-pyridinyl)pyridine?
4-[2-[3,5-bis[2-[2,6-bis(6-ethoxy-2-pyridinyl)-4-pyridinyl]ethynyl]phenyl]ethynyl]-2,6-bis(6-ethoxy-2-pyridinyl)pyridine has a molecular weight of 1108.27 g/mol, XLogP of 12.84, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-bis[2-[2,6-bis(6-ethoxy-2-pyridinyl)-4-pyridinyl]ethynyl]phenyl]ethynyl]-2,6-bis(6-ethoxy-2-pyridinyl)pyridine is sourced from PubChem (CID 122226842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).