2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluorene

C69H82F8O2 — CID 118465019

IUPAC2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluorene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C(F)(F)C(F)(F)CCCCCC)(C(F)(F)C(F)(F)CCCCCC)c3cc(-c5ccc(-c6ccc(OCCCCCCCC)cc6)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C69H82F8O2/c1-5-9-13-17-19-23-47-78-59-39-33-53(34-40-59)51-25-29-55(30-26-51)57-37-43-61-62-44-38-58(56-31-27-52(28-32-56)54-35-41-60(42-36-54)79-48-24-20-18-14-10-6-2)50-64(62)67(63(61)49-57,68(74,75)65(70,71)45-21-15-11-7-3)69(76,77)66(72,73)46-22-16-12-8-4/h25-44,49-50H,5-24,45-48H2,1-4H3
InChIKeyHSIFRLIKFJJESP-UHFFFAOYSA-N
MW1095.40 g/mol
LogP22.58
Rot. Bonds34

About 2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluorene

2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluorene (PubChem CID 118465019) has the molecular formula C69H82F8O2 and a molecular weight of 1095.40 g/mol. Its IUPAC name is 2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluorene.

Molecular Properties

Compound Name2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluorene
PubChem CID118465019
Molecular FormulaC69H82F8O2
Molecular Weight1095.40 g/mol
Exact Mass1094.62
IUPAC Name2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluorene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C(F)(F)C(F)(F)CCCCCC)(C(F)(F)C(F)(F)CCCCCC)c3cc(-c5ccc(-c6ccc(OCCCCCCCC)cc6)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C69H82F8O2/c1-5-9-13-17-19-23-47-78-59-39-33-53(34-40-59)51-25-29-55(30-26-51)57-37-43-61-62-44-38-58(56-31-27-52(28-32-56)54-35-41-60(42-36-54)79-48-24-20-18-14-10-6-2)50-64(62)67(63(61)49-57,68(74,75)65(70,71)45-21-15-11-7-3)69(76,77)66(72,73)46-22-16-12-8-4/h25-44,49-50H,5-24,45-48H2,1-4H3
InChIKeyHSIFRLIKFJJESP-UHFFFAOYSA-N
XLogP22.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.40
LogP ≤ 522.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluorene?
The IUPAC name of 2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluorene (CID 118465019) is 2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluorene.
What is the SMILES notation for 2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluorene?
The canonical SMILES for 2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluorene is CCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C(F)(F)C(F)(F)CCCCCC)(C(F)(F)C(F)(F)CCCCCC)c3cc(-c5ccc(-c6ccc(OCCCCCCCC)cc6)cc5)ccc3-4)cc2)cc1.
What is the InChIKey of 2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluorene?
The InChIKey is HSIFRLIKFJJESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H82F8O2/c1-5-9-13-17-19-23-47-78-59-39-33-53(34-40-59)51-25-29-55(30-26-51)57-37-43-61-62-44-38-58(56-31-27-52(28-32-56)54-35-41-60(42-36-54)79-48-24-20-18-14-10-6-2)50-64(62)67(63(61)49-57,68(74,75)65(70,71)45-21-15-11-7-3)69(76,77)66(72,73)46-22-16-12-8-4/h25-44,49-50H,5-24,45-48H2,1-4H3.
What are the key properties of 2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluorene?
2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluorene has a molecular weight of 1095.40 g/mol, XLogP of 22.58, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluorooctyl)fluorene is sourced from PubChem (CID 118465019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).