2-ethenyl-7-[(E)-2-[5-(2-ethylhexoxy)-2-methoxyphenyl]ethenyl]-9,9-dioctylfluorene

C48H68O2 — CID 162420615

IUPAC2-ethenyl-7-[(E)-2-[5-(2-ethylhexoxy)-2-methoxyphenyl]ethenyl]-9,9-dioctylfluorene
SMILESC=Cc1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc(/C=C/c3cc(OCC(CC)CCCC)ccc3OC)ccc1-2
InChIInChI=1S/C48H68O2/c1-7-12-15-17-19-21-32-48(33-22-20-18-16-13-8-2)45-34-38(10-4)25-29-43(45)44-30-26-40(35-46(44)48)24-27-41-36-42(28-31-47(41)49-6)50-37-39(11-5)23-14-9-3/h10,24-31,34-36,39H,4,7-9,11-23,32-33,37H2,1-3,5-6H3/b27-24+
InChIKeyPQILHHHMQAUNKQ-SOYKGTTHSA-N
MW677.07 g/mol
LogP14.87
Rot. Bonds25

About 2-ethenyl-7-[(E)-2-[5-(2-ethylhexoxy)-2-methoxyphenyl]ethenyl]-9,9-dioctylfluorene

2-ethenyl-7-[(E)-2-[5-(2-ethylhexoxy)-2-methoxyphenyl]ethenyl]-9,9-dioctylfluorene (PubChem CID 162420615) has the molecular formula C48H68O2 and a molecular weight of 677.07 g/mol. Its IUPAC name is 2-ethenyl-7-[(E)-2-[5-(2-ethylhexoxy)-2-methoxyphenyl]ethenyl]-9,9-dioctylfluorene.

Molecular Properties

Compound Name2-ethenyl-7-[(E)-2-[5-(2-ethylhexoxy)-2-methoxyphenyl]ethenyl]-9,9-dioctylfluorene
PubChem CID162420615
Molecular FormulaC48H68O2
Molecular Weight677.07 g/mol
Exact Mass676.52
IUPAC Name2-ethenyl-7-[(E)-2-[5-(2-ethylhexoxy)-2-methoxyphenyl]ethenyl]-9,9-dioctylfluorene
SMILESC=Cc1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc(/C=C/c3cc(OCC(CC)CCCC)ccc3OC)ccc1-2
InChIInChI=1S/C48H68O2/c1-7-12-15-17-19-21-32-48(33-22-20-18-16-13-8-2)45-34-38(10-4)25-29-43(45)44-30-26-40(35-46(44)48)24-27-41-36-42(28-31-47(41)49-6)50-37-39(11-5)23-14-9-3/h10,24-31,34-36,39H,4,7-9,11-23,32-33,37H2,1-3,5-6H3/b27-24+
InChIKeyPQILHHHMQAUNKQ-SOYKGTTHSA-N
XLogP14.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.07
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-ethenyl-7-[(E)-2-[5-(2-ethylhexoxy)-2-methoxyphenyl]ethenyl]-9,9-dioctylfluorene?
The IUPAC name of 2-ethenyl-7-[(E)-2-[5-(2-ethylhexoxy)-2-methoxyphenyl]ethenyl]-9,9-dioctylfluorene (CID 162420615) is 2-ethenyl-7-[(E)-2-[5-(2-ethylhexoxy)-2-methoxyphenyl]ethenyl]-9,9-dioctylfluorene.
What is the SMILES notation for 2-ethenyl-7-[(E)-2-[5-(2-ethylhexoxy)-2-methoxyphenyl]ethenyl]-9,9-dioctylfluorene?
The canonical SMILES for 2-ethenyl-7-[(E)-2-[5-(2-ethylhexoxy)-2-methoxyphenyl]ethenyl]-9,9-dioctylfluorene is C=Cc1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc(/C=C/c3cc(OCC(CC)CCCC)ccc3OC)ccc1-2.
What is the InChIKey of 2-ethenyl-7-[(E)-2-[5-(2-ethylhexoxy)-2-methoxyphenyl]ethenyl]-9,9-dioctylfluorene?
The InChIKey is PQILHHHMQAUNKQ-SOYKGTTHSA-N. The full InChI is InChI=1S/C48H68O2/c1-7-12-15-17-19-21-32-48(33-22-20-18-16-13-8-2)45-34-38(10-4)25-29-43(45)44-30-26-40(35-46(44)48)24-27-41-36-42(28-31-47(41)49-6)50-37-39(11-5)23-14-9-3/h10,24-31,34-36,39H,4,7-9,11-23,32-33,37H2,1-3,5-6H3/b27-24+.
What are the key properties of 2-ethenyl-7-[(E)-2-[5-(2-ethylhexoxy)-2-methoxyphenyl]ethenyl]-9,9-dioctylfluorene?
2-ethenyl-7-[(E)-2-[5-(2-ethylhexoxy)-2-methoxyphenyl]ethenyl]-9,9-dioctylfluorene has a molecular weight of 677.07 g/mol, XLogP of 14.87, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-7-[(E)-2-[5-(2-ethylhexoxy)-2-methoxyphenyl]ethenyl]-9,9-dioctylfluorene is sourced from PubChem (CID 162420615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).