2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene

C60H76O2 — CID 162420614

About 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene

2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene (PubChem CID 162420614) has the molecular formula C60H76O2 and a molecular weight of 829.27 g/mol. Its IUPAC name is 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene
• PubChem CID: 162420614
• Molecular Formula: C60H76O2
• Molecular Weight: 829.27 g/mol
• Exact Mass: 828.58
• IUPAC Name: 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene
• SMILES: CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(/C=C/c4cc(OCC(CC)CCCC)c(/C=C/c5ccccc5)cc4OC)cc3)cc21
• InChI: InChI=1S/C60H76O2/c1-6-10-13-15-17-24-41-60(42-25-18-16-14-11-7-2)56-30-23-22-29-54(56)55-40-39-51(43-57(55)60)50-35-31-49(32-36-50)34-37-52-45-59(62-46-47(9-4)26-12-8-3)53(44-58(52)61-5)38-33-48-27-20-19-21-28-48/h19-23,27-40,43-45,47H,6-18,24-26,41-42,46H2,1-5H3/b37-34+,38-33+
• InChIKey: DENRWGRYOLIJOA-CJAPJTEASA-N
• XLogP: 18.07
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 27
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.27
LogP ≤ 5	18.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene?

The IUPAC name of 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene (CID 162420614) is 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene.

What is the SMILES notation for 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene?

The canonical SMILES for 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(/C=C/c4cc(OCC(CC)CCCC)c(/C=C/c5ccccc5)cc4OC)cc3)cc21.

What is the InChIKey of 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene?

The InChIKey is DENRWGRYOLIJOA-CJAPJTEASA-N. The full InChI is InChI=1S/C60H76O2/c1-6-10-13-15-17-24-41-60(42-25-18-16-14-11-7-2)56-30-23-22-29-54(56)55-40-39-51(43-57(55)60)50-35-31-49(32-36-50)34-37-52-45-59(62-46-47(9-4)26-12-8-3)53(44-58(52)61-5)38-33-48-27-20-19-21-28-48/h19-23,27-40,43-45,47H,6-18,24-26,41-42,46H2,1-5H3/b37-34+,38-33+.

What are the key properties of 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene?

2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene has a molecular weight of 829.27 g/mol, XLogP of 18.07, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene is sourced from PubChem (CID 162420614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).