2-[4-[(E)-2-[5-(2-ethylhexoxy)-2,4-dimethylphenyl]ethenyl]phenyl]-9,9-dioctyl-7-[4-[(E)-prop-1-enyl]phenyl]fluorene;penta-1,3-diyne

C67H84O — CID 159440887

IUPAC2-[4-[(E)-2-[5-(2-ethylhexoxy)-2,4-dimethylphenyl]ethenyl]phenyl]-9,9-dioctyl-7-[4-[(E)-prop-1-enyl]phenyl]fluorene;penta-1,3-diyne
SMILESC#CC#CC.C/C=C/c1ccc(-c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(-c4ccc(/C=C/c5cc(OCC(CC)CCCC)c(C)cc5C)cc4)ccc2-3)cc1
InChIInChI=1S/C62H80O.C5H4/c1-8-13-16-18-20-22-40-62(41-23-21-19-17-14-9-2)59-43-55(52-31-26-50(24-11-4)27-32-52)36-38-57(59)58-39-37-56(44-60(58)62)53-33-28-51(29-34-53)30-35-54-45-61(48(7)42-47(54)6)63-46-49(12-5)25-15-10-3;1-3-5-4-2/h11,24,26-39,42-45,49H,8-10,12-23,25,40-41,46H2,1-7H3;1H,2H3/b24-11+,35-30+;
InChIKeyTVLLRWFTGWZQCW-YKXGOSRUSA-N
MW905.41 g/mol
LogP19.85
Rot. Bonds26

About 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2,4-dimethylphenyl]ethenyl]phenyl]-9,9-dioctyl-7-[4-[(E)-prop-1-enyl]phenyl]fluorene;penta-1,3-diyne

2-[4-[(E)-2-[5-(2-ethylhexoxy)-2,4-dimethylphenyl]ethenyl]phenyl]-9,9-dioctyl-7-[4-[(E)-prop-1-enyl]phenyl]fluorene;penta-1,3-diyne (PubChem CID 159440887) has the molecular formula C67H84O and a molecular weight of 905.41 g/mol. Its IUPAC name is 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2,4-dimethylphenyl]ethenyl]phenyl]-9,9-dioctyl-7-[4-[(E)-prop-1-enyl]phenyl]fluorene;penta-1,3-diyne.

Molecular Properties

Compound Name2-[4-[(E)-2-[5-(2-ethylhexoxy)-2,4-dimethylphenyl]ethenyl]phenyl]-9,9-dioctyl-7-[4-[(E)-prop-1-enyl]phenyl]fluorene;penta-1,3-diyne
PubChem CID159440887
Molecular FormulaC67H84O
Molecular Weight905.41 g/mol
Exact Mass904.65
IUPAC Name2-[4-[(E)-2-[5-(2-ethylhexoxy)-2,4-dimethylphenyl]ethenyl]phenyl]-9,9-dioctyl-7-[4-[(E)-prop-1-enyl]phenyl]fluorene;penta-1,3-diyne
SMILESC#CC#CC.C/C=C/c1ccc(-c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(-c4ccc(/C=C/c5cc(OCC(CC)CCCC)c(C)cc5C)cc4)ccc2-3)cc1
InChIInChI=1S/C62H80O.C5H4/c1-8-13-16-18-20-22-40-62(41-23-21-19-17-14-9-2)59-43-55(52-31-26-50(24-11-4)27-32-52)36-38-57(59)58-39-37-56(44-60(58)62)53-33-28-51(29-34-53)30-35-54-45-61(48(7)42-47(54)6)63-46-49(12-5)25-15-10-3;1-3-5-4-2/h11,24,26-39,42-45,49H,8-10,12-23,25,40-41,46H2,1-7H3;1H,2H3/b24-11+,35-30+;
InChIKeyTVLLRWFTGWZQCW-YKXGOSRUSA-N
XLogP19.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.41
LogP ≤ 519.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2,4-dimethylphenyl]ethenyl]phenyl]-9,9-dioctyl-7-[4-[(E)-prop-1-enyl]phenyl]fluorene;penta-1,3-diyne?
The IUPAC name of 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2,4-dimethylphenyl]ethenyl]phenyl]-9,9-dioctyl-7-[4-[(E)-prop-1-enyl]phenyl]fluorene;penta-1,3-diyne (CID 159440887) is 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2,4-dimethylphenyl]ethenyl]phenyl]-9,9-dioctyl-7-[4-[(E)-prop-1-enyl]phenyl]fluorene;penta-1,3-diyne.
What is the SMILES notation for 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2,4-dimethylphenyl]ethenyl]phenyl]-9,9-dioctyl-7-[4-[(E)-prop-1-enyl]phenyl]fluorene;penta-1,3-diyne?
The canonical SMILES for 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2,4-dimethylphenyl]ethenyl]phenyl]-9,9-dioctyl-7-[4-[(E)-prop-1-enyl]phenyl]fluorene;penta-1,3-diyne is C#CC#CC.C/C=C/c1ccc(-c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(-c4ccc(/C=C/c5cc(OCC(CC)CCCC)c(C)cc5C)cc4)ccc2-3)cc1.
What is the InChIKey of 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2,4-dimethylphenyl]ethenyl]phenyl]-9,9-dioctyl-7-[4-[(E)-prop-1-enyl]phenyl]fluorene;penta-1,3-diyne?
The InChIKey is TVLLRWFTGWZQCW-YKXGOSRUSA-N. The full InChI is InChI=1S/C62H80O.C5H4/c1-8-13-16-18-20-22-40-62(41-23-21-19-17-14-9-2)59-43-55(52-31-26-50(24-11-4)27-32-52)36-38-57(59)58-39-37-56(44-60(58)62)53-33-28-51(29-34-53)30-35-54-45-61(48(7)42-47(54)6)63-46-49(12-5)25-15-10-3;1-3-5-4-2/h11,24,26-39,42-45,49H,8-10,12-23,25,40-41,46H2,1-7H3;1H,2H3/b24-11+,35-30+;.
What are the key properties of 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2,4-dimethylphenyl]ethenyl]phenyl]-9,9-dioctyl-7-[4-[(E)-prop-1-enyl]phenyl]fluorene;penta-1,3-diyne?
2-[4-[(E)-2-[5-(2-ethylhexoxy)-2,4-dimethylphenyl]ethenyl]phenyl]-9,9-dioctyl-7-[4-[(E)-prop-1-enyl]phenyl]fluorene;penta-1,3-diyne has a molecular weight of 905.41 g/mol, XLogP of 19.85, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[5-(2-ethylhexoxy)-2,4-dimethylphenyl]ethenyl]phenyl]-9,9-dioctyl-7-[4-[(E)-prop-1-enyl]phenyl]fluorene;penta-1,3-diyne is sourced from PubChem (CID 159440887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).