4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,5-dihexadecoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine

C80H96N6O2 — CID 177491486

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

4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,5-dihexadecoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 177491486) has the molecular formula C80H96N6O2 and a molecular weight of 1173.69 g/mol. Its IUPAC name is 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,5-dihexadecoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,5-dihexadecoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine
• PubChem CID: 177491486
• Molecular Formula: C80H96N6O2
• Molecular Weight: 1173.69 g/mol
• Exact Mass: 1172.76
• IUPAC Name: 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,5-dihexadecoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine
• SMILES: CCCCCCCCCCCCCCCCOc1cc(-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)c(OCCCCCCCCCCCCCCCC)cc1-c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
• InChI: InChI=1S/C80H96N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-55-87-79-61-70(66-49-45-64(46-50-66)68-59-77(73-41-31-35-53-83-73)86-78(60-68)74-42-32-36-54-84-74)80(88-56-38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)62-69(79)65-47-43-63(44-48-65)67-57-75(71-39-29-33-51-81-71)85-76(58-67)72-40-30-34-52-82-72/h29-36,39-54,57-62H,3-28,37-38,55-56H2,1-2H3
• InChIKey: RYFQAFRASGVKPM-UHFFFAOYSA-N
• XLogP: 23.11
• TPSA: 95.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1173.69
LogP ≤ 5	23.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,5-dihexadecoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The IUPAC name of 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,5-dihexadecoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine (CID 177491486) is 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,5-dihexadecoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine.

What is the SMILES notation for 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,5-dihexadecoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The canonical SMILES for 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,5-dihexadecoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine is CCCCCCCCCCCCCCCCOc1cc(-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)c(OCCCCCCCCCCCCCCCC)cc1-c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.

What is the InChIKey of 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,5-dihexadecoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The InChIKey is RYFQAFRASGVKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H96N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-55-87-79-61-70(66-49-45-64(46-50-66)68-59-77(73-41-31-35-53-83-73)86-78(60-68)74-42-32-36-54-84-74)80(88-56-38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)62-69(79)65-47-43-63(44-48-65)67-57-75(71-39-29-33-51-81-71)85-76(58-67)72-40-30-34-52-82-72/h29-36,39-54,57-62H,3-28,37-38,55-56H2,1-2H3.

What are the key properties of 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,5-dihexadecoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,5-dihexadecoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 1173.69 g/mol, XLogP of 23.11, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,5-dihexadecoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 177491486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).