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

C69H84F6O2 — CID 126501914

IUPAC9-(2,2-difluorooctyl)-2,7-bis[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluorooctyl)fluorene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CC(F)(F)CCCCCC)(C(F)(F)C(F)(F)CCCCCC)c3cc(-c5ccc(-c6ccc(OCCCCCCCC)cc6)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C69H84F6O2/c1-5-9-13-17-19-23-47-76-60-39-33-54(34-40-60)52-25-29-56(30-26-52)58-37-43-62-63-44-38-59(57-31-27-53(28-32-57)55-35-41-61(42-36-55)77-48-24-20-18-14-10-6-2)50-65(63)67(64(62)49-58,51-66(70,71)45-21-15-11-7-3)69(74,75)68(72,73)46-22-16-12-8-4/h25-44,49-50H,5-24,45-48,51H2,1-4H3
InChIKeyPWODJVCRVSNQNY-UHFFFAOYSA-N
MW1059.42 g/mol
LogP22.34
Rot. Bonds34

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

9-(2,2-difluorooctyl)-2,7-bis[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluorooctyl)fluorene (PubChem CID 126501914) has the molecular formula C69H84F6O2 and a molecular weight of 1059.42 g/mol. Its IUPAC name is 9-(2,2-difluorooctyl)-2,7-bis[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluorooctyl)fluorene.

Molecular Properties

Compound Name9-(2,2-difluorooctyl)-2,7-bis[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluorooctyl)fluorene
PubChem CID126501914
Molecular FormulaC69H84F6O2
Molecular Weight1059.42 g/mol
Exact Mass1058.64
IUPAC Name9-(2,2-difluorooctyl)-2,7-bis[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluorooctyl)fluorene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CC(F)(F)CCCCCC)(C(F)(F)C(F)(F)CCCCCC)c3cc(-c5ccc(-c6ccc(OCCCCCCCC)cc6)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C69H84F6O2/c1-5-9-13-17-19-23-47-76-60-39-33-54(34-40-60)52-25-29-56(30-26-52)58-37-43-62-63-44-38-59(57-31-27-53(28-32-57)55-35-41-61(42-36-55)77-48-24-20-18-14-10-6-2)50-65(63)67(64(62)49-58,51-66(70,71)45-21-15-11-7-3)69(74,75)68(72,73)46-22-16-12-8-4/h25-44,49-50H,5-24,45-48,51H2,1-4H3
InChIKeyPWODJVCRVSNQNY-UHFFFAOYSA-N
XLogP22.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.42
LogP ≤ 522.34
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 9-(2,2-difluorooctyl)-2,7-bis[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluorooctyl)fluorene?
The IUPAC name of 9-(2,2-difluorooctyl)-2,7-bis[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluorooctyl)fluorene (CID 126501914) is 9-(2,2-difluorooctyl)-2,7-bis[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluorooctyl)fluorene.
What is the SMILES notation for 9-(2,2-difluorooctyl)-2,7-bis[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluorooctyl)fluorene?
The canonical SMILES for 9-(2,2-difluorooctyl)-2,7-bis[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluorooctyl)fluorene is CCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CC(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 9-(2,2-difluorooctyl)-2,7-bis[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluorooctyl)fluorene?
The InChIKey is PWODJVCRVSNQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H84F6O2/c1-5-9-13-17-19-23-47-76-60-39-33-54(34-40-60)52-25-29-56(30-26-52)58-37-43-62-63-44-38-59(57-31-27-53(28-32-57)55-35-41-61(42-36-55)77-48-24-20-18-14-10-6-2)50-65(63)67(64(62)49-58,51-66(70,71)45-21-15-11-7-3)69(74,75)68(72,73)46-22-16-12-8-4/h25-44,49-50H,5-24,45-48,51H2,1-4H3.
What are the key properties of 9-(2,2-difluorooctyl)-2,7-bis[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluorooctyl)fluorene?
9-(2,2-difluorooctyl)-2,7-bis[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluorooctyl)fluorene has a molecular weight of 1059.42 g/mol, XLogP of 22.34, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-difluorooctyl)-2,7-bis[4-(4-octoxyphenyl)phenyl]-9-(1,1,2,2-tetrafluorooctyl)fluorene is sourced from PubChem (CID 126501914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).