2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene

C56H76O2 — CID 23594373

About 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene

2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene (PubChem CID 23594373) has the molecular formula C56H76O2 and a molecular weight of 781.22 g/mol. Its IUPAC name is 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene.

Molecular Properties

• Compound Name: 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene
• PubChem CID: 23594373
• Molecular Formula: C56H76O2
• Molecular Weight: 781.22 g/mol
• Exact Mass: 780.58
• IUPAC Name: 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(/C=C/c3cc(OCC(CC)CCCC)c(/C=C/c4ccc(C)cc4)cc3OC)cc21
• InChI: InChI=1S/C56H76O2/c1-8-12-15-17-19-21-36-56(37-22-20-18-16-13-9-2)52-38-44(6)26-34-50(52)51-35-31-47(39-53(51)56)30-33-48-41-55(58-42-45(11-4)23-14-10-3)49(40-54(48)57-7)32-29-46-27-24-43(5)25-28-46/h24-35,38-41,45H,8-23,36-37,42H2,1-7H3/b32-29+,33-30+
• InChIKey: DKKBTHUCPCDWQF-AMUWBTNVSA-N
• XLogP: 17.02
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.22
LogP ≤ 5	17.02
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-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene?

The IUPAC name of 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene (CID 23594373) is 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene.

What is the SMILES notation for 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene?

The canonical SMILES for 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(/C=C/c3cc(OCC(CC)CCCC)c(/C=C/c4ccc(C)cc4)cc3OC)cc21.

What is the InChIKey of 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene?

The InChIKey is DKKBTHUCPCDWQF-AMUWBTNVSA-N. The full InChI is InChI=1S/C56H76O2/c1-8-12-15-17-19-21-36-56(37-22-20-18-16-13-9-2)52-38-44(6)26-34-50(52)51-35-31-47(39-53(51)56)30-33-48-41-55(58-42-45(11-4)23-14-10-3)49(40-54(48)57-7)32-29-46-27-24-43(5)25-28-46/h24-35,38-41,45H,8-23,36-37,42H2,1-7H3/b32-29+,33-30+.

What are the key properties of 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene?

2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene has a molecular weight of 781.22 g/mol, XLogP of 17.02, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene is sourced from PubChem (CID 23594373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).