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

C63H70F8O2 — CID 135321331

IUPAC2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluoropentyl)fluorene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C(F)(F)C(F)(F)CCC)(C(F)(F)C(F)(F)CCC)c3cc(-c5ccc(-c6ccc(OCCCCCCCC)cc6)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C63H70F8O2/c1-5-9-11-13-15-17-41-72-53-33-27-47(28-34-53)45-19-23-49(24-20-45)51-31-37-55-56-38-32-52(50-25-21-46(22-26-50)48-29-35-54(36-30-48)73-42-18-16-14-12-10-6-2)44-58(56)61(57(55)43-51,62(68,69)59(64,65)39-7-3)63(70,71)60(66,67)40-8-4/h19-38,43-44H,5-18,39-42H2,1-4H3
InChIKeyICDLVWOUZAXZLX-UHFFFAOYSA-N
MW1011.23 g/mol
LogP20.24
Rot. Bonds28

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

2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluoropentyl)fluorene (PubChem CID 135321331) has the molecular formula C63H70F8O2 and a molecular weight of 1011.23 g/mol. Its IUPAC name is 2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluoropentyl)fluorene.

Molecular Properties

Compound Name2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluoropentyl)fluorene
PubChem CID135321331
Molecular FormulaC63H70F8O2
Molecular Weight1011.23 g/mol
Exact Mass1010.52
IUPAC Name2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluoropentyl)fluorene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C(F)(F)C(F)(F)CCC)(C(F)(F)C(F)(F)CCC)c3cc(-c5ccc(-c6ccc(OCCCCCCCC)cc6)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C63H70F8O2/c1-5-9-11-13-15-17-41-72-53-33-27-47(28-34-53)45-19-23-49(24-20-45)51-31-37-55-56-38-32-52(50-25-21-46(22-26-50)48-29-35-54(36-30-48)73-42-18-16-14-12-10-6-2)44-58(56)61(57(55)43-51,62(68,69)59(64,65)39-7-3)63(70,71)60(66,67)40-8-4/h19-38,43-44H,5-18,39-42H2,1-4H3
InChIKeyICDLVWOUZAXZLX-UHFFFAOYSA-N
XLogP20.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.23
LogP ≤ 520.24
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-tetrafluoropentyl)fluorene?
The IUPAC name of 2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluoropentyl)fluorene (CID 135321331) is 2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluoropentyl)fluorene.
What is the SMILES notation for 2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluoropentyl)fluorene?
The canonical SMILES for 2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluoropentyl)fluorene is CCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C(F)(F)C(F)(F)CCC)(C(F)(F)C(F)(F)CCC)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-tetrafluoropentyl)fluorene?
The InChIKey is ICDLVWOUZAXZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H70F8O2/c1-5-9-11-13-15-17-41-72-53-33-27-47(28-34-53)45-19-23-49(24-20-45)51-31-37-55-56-38-32-52(50-25-21-46(22-26-50)48-29-35-54(36-30-48)73-42-18-16-14-12-10-6-2)44-58(56)61(57(55)43-51,62(68,69)59(64,65)39-7-3)63(70,71)60(66,67)40-8-4/h19-38,43-44H,5-18,39-42H2,1-4H3.
What are the key properties of 2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluoropentyl)fluorene?
2,7-bis[4-(4-octoxyphenyl)phenyl]-9,9-bis(1,1,2,2-tetrafluoropentyl)fluorene has a molecular weight of 1011.23 g/mol, XLogP of 20.24, 28 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-tetrafluoropentyl)fluorene is sourced from PubChem (CID 135321331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).