4-[4-[(E)-2-(4-bromo-2,5-dioctoxyphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine

C45H52BrN3O2 — CID 102087876

IUPAC4-[4-[(E)-2-(4-bromo-2,5-dioctoxyphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESCCCCCCCCOc1cc(/C=C/c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)c(OCCCCCCCC)cc1Br
InChIInChI=1S/C45H52BrN3O2/c1-3-5-7-9-11-17-29-50-44-34-39(46)45(51-30-18-12-10-8-6-4-2)33-37(44)26-23-35-21-24-36(25-22-35)38-31-42(40-19-13-15-27-47-40)49-43(32-38)41-20-14-16-28-48-41/h13-16,19-28,31-34H,3-12,17-18,29-30H2,1-2H3/b26-23+
InChIKeyLQBCGDURYOWMSG-WNAAXNPUSA-N
MW746.83 g/mol
LogP13.28
Rot. Bonds21

About 4-[4-[(E)-2-(4-bromo-2,5-dioctoxyphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine

4-[4-[(E)-2-(4-bromo-2,5-dioctoxyphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 102087876) has the molecular formula C45H52BrN3O2 and a molecular weight of 746.83 g/mol. Its IUPAC name is 4-[4-[(E)-2-(4-bromo-2,5-dioctoxyphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[4-[(E)-2-(4-bromo-2,5-dioctoxyphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine
PubChem CID102087876
Molecular FormulaC45H52BrN3O2
Molecular Weight746.83 g/mol
Exact Mass745.32
IUPAC Name4-[4-[(E)-2-(4-bromo-2,5-dioctoxyphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESCCCCCCCCOc1cc(/C=C/c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)c(OCCCCCCCC)cc1Br
InChIInChI=1S/C45H52BrN3O2/c1-3-5-7-9-11-17-29-50-44-34-39(46)45(51-30-18-12-10-8-6-4-2)33-37(44)26-23-35-21-24-36(25-22-35)38-31-42(40-19-13-15-27-47-40)49-43(32-38)41-20-14-16-28-48-41/h13-16,19-28,31-34H,3-12,17-18,29-30H2,1-2H3/b26-23+
InChIKeyLQBCGDURYOWMSG-WNAAXNPUSA-N
XLogP13.28
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.83
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(4-bromo-2,5-dioctoxyphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[4-[(E)-2-(4-bromo-2,5-dioctoxyphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine (CID 102087876) is 4-[4-[(E)-2-(4-bromo-2,5-dioctoxyphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[4-[(E)-2-(4-bromo-2,5-dioctoxyphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[4-[(E)-2-(4-bromo-2,5-dioctoxyphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine is CCCCCCCCOc1cc(/C=C/c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)c(OCCCCCCCC)cc1Br.
What is the InChIKey of 4-[4-[(E)-2-(4-bromo-2,5-dioctoxyphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is LQBCGDURYOWMSG-WNAAXNPUSA-N. The full InChI is InChI=1S/C45H52BrN3O2/c1-3-5-7-9-11-17-29-50-44-34-39(46)45(51-30-18-12-10-8-6-4-2)33-37(44)26-23-35-21-24-36(25-22-35)38-31-42(40-19-13-15-27-47-40)49-43(32-38)41-20-14-16-28-48-41/h13-16,19-28,31-34H,3-12,17-18,29-30H2,1-2H3/b26-23+.
What are the key properties of 4-[4-[(E)-2-(4-bromo-2,5-dioctoxyphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine?
4-[4-[(E)-2-(4-bromo-2,5-dioctoxyphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 746.83 g/mol, XLogP of 13.28, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(4-bromo-2,5-dioctoxyphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 102087876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).