methyl 2,5-bis[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]benzoate

C70H88F4O2 — CID 134974254

IUPACmethyl 2,5-bis[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]benzoate
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(/C(F)=C(\F)c3ccc(/C(F)=C(\F)c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)c(C(=O)OC)c3)cc21
InChIInChI=1S/C70H88F4O2/c1-6-10-14-18-22-30-44-69(45-31-23-19-15-11-7-2)60-36-28-26-34-54(60)56-41-38-52(49-62(56)69)65(72)64(71)51-40-43-58(59(48-51)68(75)76-5)67(74)66(73)53-39-42-57-55-35-27-29-37-61(55)70(63(57)50-53,46-32-24-20-16-12-8-3)47-33-25-21-17-13-9-4/h26-29,34-43,48-50H,6-25,30-33,44-47H2,1-5H3/b65-64+,67-66+
InChIKeyDSVMDYRPBKXFLD-GNMNMALHSA-N
MW1037.46 g/mol
LogP22.54
Rot. Bonds33

About methyl 2,5-bis[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]benzoate

methyl 2,5-bis[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]benzoate (PubChem CID 134974254) has the molecular formula C70H88F4O2 and a molecular weight of 1037.46 g/mol. Its IUPAC name is methyl 2,5-bis[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]benzoate.

Molecular Properties

Compound Namemethyl 2,5-bis[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]benzoate
PubChem CID134974254
Molecular FormulaC70H88F4O2
Molecular Weight1037.46 g/mol
Exact Mass1036.67
IUPAC Namemethyl 2,5-bis[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]benzoate
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(/C(F)=C(\F)c3ccc(/C(F)=C(\F)c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)c(C(=O)OC)c3)cc21
InChIInChI=1S/C70H88F4O2/c1-6-10-14-18-22-30-44-69(45-31-23-19-15-11-7-2)60-36-28-26-34-54(60)56-41-38-52(49-62(56)69)65(72)64(71)51-40-43-58(59(48-51)68(75)76-5)67(74)66(73)53-39-42-57-55-35-27-29-37-61(55)70(63(57)50-53,46-32-24-20-16-12-8-3)47-33-25-21-17-13-9-4/h26-29,34-43,48-50H,6-25,30-33,44-47H2,1-5H3/b65-64+,67-66+
InChIKeyDSVMDYRPBKXFLD-GNMNMALHSA-N
XLogP22.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.46
LogP ≤ 522.54
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'}

Analyze methyl 2,5-bis[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-bis[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]benzoate?
The IUPAC name of methyl 2,5-bis[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]benzoate (CID 134974254) is methyl 2,5-bis[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]benzoate.
What is the SMILES notation for methyl 2,5-bis[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]benzoate?
The canonical SMILES for methyl 2,5-bis[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]benzoate is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(/C(F)=C(\F)c3ccc(/C(F)=C(\F)c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)c(C(=O)OC)c3)cc21.
What is the InChIKey of methyl 2,5-bis[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]benzoate?
The InChIKey is DSVMDYRPBKXFLD-GNMNMALHSA-N. The full InChI is InChI=1S/C70H88F4O2/c1-6-10-14-18-22-30-44-69(45-31-23-19-15-11-7-2)60-36-28-26-34-54(60)56-41-38-52(49-62(56)69)65(72)64(71)51-40-43-58(59(48-51)68(75)76-5)67(74)66(73)53-39-42-57-55-35-27-29-37-61(55)70(63(57)50-53,46-32-24-20-16-12-8-3)47-33-25-21-17-13-9-4/h26-29,34-43,48-50H,6-25,30-33,44-47H2,1-5H3/b65-64+,67-66+.
What are the key properties of methyl 2,5-bis[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]benzoate?
methyl 2,5-bis[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]benzoate has a molecular weight of 1037.46 g/mol, XLogP of 22.54, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-bis[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]benzoate is sourced from PubChem (CID 134974254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).