2-[3-[2-[2-(2-ethylhexoxy)-5-methoxy-4-[2-(3-methoxy-5-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxyphenyl]-7-methyl-9,9-dioctylfluorene

C64H84O4 — CID 58720454

About 2-[3-[2-[2-(2-ethylhexoxy)-5-methoxy-4-[2-(3-methoxy-5-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxyphenyl]-7-methyl-9,9-dioctylfluorene

2-[3-[2-[2-(2-ethylhexoxy)-5-methoxy-4-[2-(3-methoxy-5-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxyphenyl]-7-methyl-9,9-dioctylfluorene (PubChem CID 58720454) has the molecular formula C64H84O4 and a molecular weight of 917.37 g/mol. Its IUPAC name is 2-[3-[2-[2-(2-ethylhexoxy)-5-methoxy-4-[2-(3-methoxy-5-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxyphenyl]-7-methyl-9,9-dioctylfluorene.

Molecular Properties

• Compound Name: 2-[3-[2-[2-(2-ethylhexoxy)-5-methoxy-4-[2-(3-methoxy-5-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxyphenyl]-7-methyl-9,9-dioctylfluorene
• PubChem CID: 58720454
• Molecular Formula: C64H84O4
• Molecular Weight: 917.37 g/mol
• Exact Mass: 916.64
• IUPAC Name: 2-[3-[2-[2-(2-ethylhexoxy)-5-methoxy-4-[2-(3-methoxy-5-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxyphenyl]-7-methyl-9,9-dioctylfluorene
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(C=Cc4cc(OC)c(C=Cc5cc(C)cc(OC)c5)cc4OCC(CC)CCCC)cc(OC)c3)cc21
• InChI: InChI=1S/C64H84O4/c1-10-14-17-19-21-23-34-64(35-24-22-20-18-15-11-2)60-38-47(5)26-32-58(60)59-33-31-52(43-61(59)64)55-39-51(41-57(42-55)66-8)28-30-54-44-62(67-9)53(29-27-50-36-48(6)37-56(40-50)65-7)45-63(54)68-46-49(13-4)25-16-12-3/h26-33,36-45,49H,10-25,34-35,46H2,1-9H3
• InChIKey: PKBPUCCDHJFLSZ-UHFFFAOYSA-N
• XLogP: 18.70
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 29
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.37
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[3-[2-[2-(2-ethylhexoxy)-5-methoxy-4-[2-(3-methoxy-5-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxyphenyl]-7-methyl-9,9-dioctylfluorene?

The IUPAC name of 2-[3-[2-[2-(2-ethylhexoxy)-5-methoxy-4-[2-(3-methoxy-5-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxyphenyl]-7-methyl-9,9-dioctylfluorene (CID 58720454) is 2-[3-[2-[2-(2-ethylhexoxy)-5-methoxy-4-[2-(3-methoxy-5-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxyphenyl]-7-methyl-9,9-dioctylfluorene.

What is the SMILES notation for 2-[3-[2-[2-(2-ethylhexoxy)-5-methoxy-4-[2-(3-methoxy-5-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxyphenyl]-7-methyl-9,9-dioctylfluorene?

The canonical SMILES for 2-[3-[2-[2-(2-ethylhexoxy)-5-methoxy-4-[2-(3-methoxy-5-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxyphenyl]-7-methyl-9,9-dioctylfluorene is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(C=Cc4cc(OC)c(C=Cc5cc(C)cc(OC)c5)cc4OCC(CC)CCCC)cc(OC)c3)cc21.

What is the InChIKey of 2-[3-[2-[2-(2-ethylhexoxy)-5-methoxy-4-[2-(3-methoxy-5-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxyphenyl]-7-methyl-9,9-dioctylfluorene?

The InChIKey is PKBPUCCDHJFLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H84O4/c1-10-14-17-19-21-23-34-64(35-24-22-20-18-15-11-2)60-38-47(5)26-32-58(60)59-33-31-52(43-61(59)64)55-39-51(41-57(42-55)66-8)28-30-54-44-62(67-9)53(29-27-50-36-48(6)37-56(40-50)65-7)45-63(54)68-46-49(13-4)25-16-12-3/h26-33,36-45,49H,10-25,34-35,46H2,1-9H3.

What are the key properties of 2-[3-[2-[2-(2-ethylhexoxy)-5-methoxy-4-[2-(3-methoxy-5-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxyphenyl]-7-methyl-9,9-dioctylfluorene?

2-[3-[2-[2-(2-ethylhexoxy)-5-methoxy-4-[2-(3-methoxy-5-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxyphenyl]-7-methyl-9,9-dioctylfluorene has a molecular weight of 917.37 g/mol, XLogP of 18.70, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-(2-ethylhexoxy)-5-methoxy-4-[2-(3-methoxy-5-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxyphenyl]-7-methyl-9,9-dioctylfluorene is sourced from PubChem (CID 58720454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).