5-[2-[3,5-bis[2-[6-[3-(2-phenylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2-phenylethynyl)phenyl]pyridine

C81H51N3 — CID 153429602

About 5-[2-[3,5-bis[2-[6-[3-(2-phenylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2-phenylethynyl)phenyl]pyridine

5-[2-[3,5-bis[2-[6-[3-(2-phenylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2-phenylethynyl)phenyl]pyridine (PubChem CID 153429602) has the molecular formula C81H51N3 and a molecular weight of 1066.32 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-[6-[3-(2-phenylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2-phenylethynyl)phenyl]pyridine.

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-[6-[3-(2-phenylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2-phenylethynyl)phenyl]pyridine
• PubChem CID: 153429602
• Molecular Formula: C81H51N3
• Molecular Weight: 1066.32 g/mol
• Exact Mass: 1065.41
• IUPAC Name: 5-[2-[3,5-bis[2-[6-[3-(2-phenylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2-phenylethynyl)phenyl]pyridine
• SMILES: C(#Cc1cccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5cccc(C#Cc6ccccc6)c5)nc4)cc(-c4ccccc4-c4ccc(-c5cccc(C#Cc6ccccc6)c5)nc4)c3)cn2)c1)c1ccccc1
• InChI: InChI=1S/C81H51N3/c1-4-19-58(20-5-1)37-40-61-25-16-28-64(49-61)79-46-43-67(55-82-79)73-31-10-13-34-76(73)70-52-71(77-35-14-11-32-74(77)68-44-47-80(83-56-68)65-29-17-26-62(50-65)41-38-59-21-6-2-7-22-59)54-72(53-70)78-36-15-12-33-75(78)69-45-48-81(84-57-69)66-30-18-27-63(51-66)42-39-60-23-8-3-9-24-60/h1-36,43-57H
• InChIKey: LKYWSIKHAGCADQ-UHFFFAOYSA-N
• XLogP: 19.07
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.32
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-[6-[3-(2-phenylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2-phenylethynyl)phenyl]pyridine?

The IUPAC name of 5-[2-[3,5-bis[2-[6-[3-(2-phenylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2-phenylethynyl)phenyl]pyridine (CID 153429602) is 5-[2-[3,5-bis[2-[6-[3-(2-phenylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2-phenylethynyl)phenyl]pyridine.

What is the SMILES notation for 5-[2-[3,5-bis[2-[6-[3-(2-phenylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2-phenylethynyl)phenyl]pyridine?

The canonical SMILES for 5-[2-[3,5-bis[2-[6-[3-(2-phenylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2-phenylethynyl)phenyl]pyridine is C(#Cc1cccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5cccc(C#Cc6ccccc6)c5)nc4)cc(-c4ccccc4-c4ccc(-c5cccc(C#Cc6ccccc6)c5)nc4)c3)cn2)c1)c1ccccc1.

What is the InChIKey of 5-[2-[3,5-bis[2-[6-[3-(2-phenylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2-phenylethynyl)phenyl]pyridine?

The InChIKey is LKYWSIKHAGCADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H51N3/c1-4-19-58(20-5-1)37-40-61-25-16-28-64(49-61)79-46-43-67(55-82-79)73-31-10-13-34-76(73)70-52-71(77-35-14-11-32-74(77)68-44-47-80(83-56-68)65-29-17-26-62(50-65)41-38-59-21-6-2-7-22-59)54-72(53-70)78-36-15-12-33-75(78)69-45-48-81(84-57-69)66-30-18-27-63(51-66)42-39-60-23-8-3-9-24-60/h1-36,43-57H.

What are the key properties of 5-[2-[3,5-bis[2-[6-[3-(2-phenylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2-phenylethynyl)phenyl]pyridine?

5-[2-[3,5-bis[2-[6-[3-(2-phenylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2-phenylethynyl)phenyl]pyridine has a molecular weight of 1066.32 g/mol, XLogP of 19.07, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-[6-[3-(2-phenylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2-phenylethynyl)phenyl]pyridine is sourced from PubChem (CID 153429602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).