3-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-5-[4-[5-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-3-pyridinyl]-2,5-dioctoxyphenyl]pyridine

C86H122N4O6 — CID 101105226

IUPAC3-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-5-[4-[5-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-3-pyridinyl]-2,5-dioctoxyphenyl]pyridine
SMILESCCCCCCCCOc1cc(-c2cncc(-c3cc(OCCCCCCCC)c(-c4cncc(-c5cc(OCCCCCCCC)c(-c6cccnc6)cc5OCCCCCCCC)c4)cc3OCCCCCCCC)c2)c(OCCCCCCCC)cc1-c1cccnc1
InChIInChI=1S/C86H122N4O6/c1-7-13-19-25-31-37-49-91-81-59-77(83(93-51-39-33-27-21-15-9-3)57-75(81)69-45-43-47-87-63-69)71-55-73(67-89-65-71)79-61-86(96-54-42-36-30-24-18-12-6)80(62-85(79)95-53-41-35-29-23-17-11-5)74-56-72(66-90-68-74)78-60-82(92-50-38-32-26-20-14-8-2)76(70-46-44-48-88-64-70)58-84(78)94-52-40-34-28-22-16-10-4/h43-48,55-68H,7-42,49-54H2,1-6H3
InChIKeyPTXDFKKZOCPEON-UHFFFAOYSA-N
MW1307.94 g/mol
LogP25.70
Rot. Bonds54

About 3-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-5-[4-[5-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-3-pyridinyl]-2,5-dioctoxyphenyl]pyridine

3-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-5-[4-[5-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-3-pyridinyl]-2,5-dioctoxyphenyl]pyridine (PubChem CID 101105226) has the molecular formula C86H122N4O6 and a molecular weight of 1307.94 g/mol. Its IUPAC name is 3-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-5-[4-[5-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-3-pyridinyl]-2,5-dioctoxyphenyl]pyridine.

Molecular Properties

Compound Name3-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-5-[4-[5-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-3-pyridinyl]-2,5-dioctoxyphenyl]pyridine
PubChem CID101105226
Molecular FormulaC86H122N4O6
Molecular Weight1307.94 g/mol
Exact Mass1306.94
IUPAC Name3-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-5-[4-[5-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-3-pyridinyl]-2,5-dioctoxyphenyl]pyridine
SMILESCCCCCCCCOc1cc(-c2cncc(-c3cc(OCCCCCCCC)c(-c4cncc(-c5cc(OCCCCCCCC)c(-c6cccnc6)cc5OCCCCCCCC)c4)cc3OCCCCCCCC)c2)c(OCCCCCCCC)cc1-c1cccnc1
InChIInChI=1S/C86H122N4O6/c1-7-13-19-25-31-37-49-91-81-59-77(83(93-51-39-33-27-21-15-9-3)57-75(81)69-45-43-47-87-63-69)71-55-73(67-89-65-71)79-61-86(96-54-42-36-30-24-18-12-6)80(62-85(79)95-53-41-35-29-23-17-11-5)74-56-72(66-90-68-74)78-60-82(92-50-38-32-26-20-14-8-2)76(70-46-44-48-88-64-70)58-84(78)94-52-40-34-28-22-16-10-4/h43-48,55-68H,7-42,49-54H2,1-6H3
InChIKeyPTXDFKKZOCPEON-UHFFFAOYSA-N
XLogP25.70
TPSA106.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds54
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001307.94
LogP ≤ 525.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-5-[4-[5-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-3-pyridinyl]-2,5-dioctoxyphenyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-5-[4-[5-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-3-pyridinyl]-2,5-dioctoxyphenyl]pyridine?
The IUPAC name of 3-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-5-[4-[5-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-3-pyridinyl]-2,5-dioctoxyphenyl]pyridine (CID 101105226) is 3-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-5-[4-[5-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-3-pyridinyl]-2,5-dioctoxyphenyl]pyridine.
What is the SMILES notation for 3-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-5-[4-[5-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-3-pyridinyl]-2,5-dioctoxyphenyl]pyridine?
The canonical SMILES for 3-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-5-[4-[5-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-3-pyridinyl]-2,5-dioctoxyphenyl]pyridine is CCCCCCCCOc1cc(-c2cncc(-c3cc(OCCCCCCCC)c(-c4cncc(-c5cc(OCCCCCCCC)c(-c6cccnc6)cc5OCCCCCCCC)c4)cc3OCCCCCCCC)c2)c(OCCCCCCCC)cc1-c1cccnc1.
What is the InChIKey of 3-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-5-[4-[5-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-3-pyridinyl]-2,5-dioctoxyphenyl]pyridine?
The InChIKey is PTXDFKKZOCPEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H122N4O6/c1-7-13-19-25-31-37-49-91-81-59-77(83(93-51-39-33-27-21-15-9-3)57-75(81)69-45-43-47-87-63-69)71-55-73(67-89-65-71)79-61-86(96-54-42-36-30-24-18-12-6)80(62-85(79)95-53-41-35-29-23-17-11-5)74-56-72(66-90-68-74)78-60-82(92-50-38-32-26-20-14-8-2)76(70-46-44-48-88-64-70)58-84(78)94-52-40-34-28-22-16-10-4/h43-48,55-68H,7-42,49-54H2,1-6H3.
What are the key properties of 3-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-5-[4-[5-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-3-pyridinyl]-2,5-dioctoxyphenyl]pyridine?
3-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-5-[4-[5-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-3-pyridinyl]-2,5-dioctoxyphenyl]pyridine has a molecular weight of 1307.94 g/mol, XLogP of 25.70, 54 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-5-[4-[5-(2,5-dioctoxy-4-pyridin-3-ylphenyl)-3-pyridinyl]-2,5-dioctoxyphenyl]pyridine is sourced from PubChem (CID 101105226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).