1-[4-[4-[3,5-bis(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]phenyl]-3,5-bis(2,2,3,3,3-pentafluoropropoxy)benzene

C38H22F24O4 — CID 167303520

IUPAC1-[4-[4-[3,5-bis(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]phenyl]-3,5-bis(2,2,3,3,3-pentafluoropropoxy)benzene
SMILESFC(F)(F)C(F)(F)COc1cc(OCC(F)(F)C(F)(F)F)cc(-c2ccc(-c3ccc(-c4cc(OCC(F)(F)C(F)(F)C(F)(F)F)cc(OCC(F)(F)C(F)(F)C(F)(F)F)c4)cc3)cc2)c1
InChIInChI=1S/C38H22F24O4/c39-29(40,33(47,48)37(57,58)59)15-63-25-9-23(10-26(13-25)64-16-30(41,42)34(49,50)38(60,61)62)21-5-1-19(2-6-21)20-3-7-22(8-4-20)24-11-27(65-17-31(43,44)35(51,52)53)14-28(12-24)66-18-32(45,46)36(54,55)56/h1-14H,15-18H2
InChIKeyJJQJLYYEEJMCHP-UHFFFAOYSA-N
MW998.54 g/mol
LogP14.26
Rot. Bonds17

About 1-[4-[4-[3,5-bis(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]phenyl]-3,5-bis(2,2,3,3,3-pentafluoropropoxy)benzene

1-[4-[4-[3,5-bis(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]phenyl]-3,5-bis(2,2,3,3,3-pentafluoropropoxy)benzene (PubChem CID 167303520) has the molecular formula C38H22F24O4 and a molecular weight of 998.54 g/mol. Its IUPAC name is 1-[4-[4-[3,5-bis(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]phenyl]-3,5-bis(2,2,3,3,3-pentafluoropropoxy)benzene.

Molecular Properties

Compound Name1-[4-[4-[3,5-bis(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]phenyl]-3,5-bis(2,2,3,3,3-pentafluoropropoxy)benzene
PubChem CID167303520
Molecular FormulaC38H22F24O4
Molecular Weight998.54 g/mol
Exact Mass998.11
IUPAC Name1-[4-[4-[3,5-bis(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]phenyl]-3,5-bis(2,2,3,3,3-pentafluoropropoxy)benzene
SMILESFC(F)(F)C(F)(F)COc1cc(OCC(F)(F)C(F)(F)F)cc(-c2ccc(-c3ccc(-c4cc(OCC(F)(F)C(F)(F)C(F)(F)F)cc(OCC(F)(F)C(F)(F)C(F)(F)F)c4)cc3)cc2)c1
InChIInChI=1S/C38H22F24O4/c39-29(40,33(47,48)37(57,58)59)15-63-25-9-23(10-26(13-25)64-16-30(41,42)34(49,50)38(60,61)62)21-5-1-19(2-6-21)20-3-7-22(8-4-20)24-11-27(65-17-31(43,44)35(51,52)53)14-28(12-24)66-18-32(45,46)36(54,55)56/h1-14H,15-18H2
InChIKeyJJQJLYYEEJMCHP-UHFFFAOYSA-N
XLogP14.26
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.54
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3,5-bis(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]phenyl]-3,5-bis(2,2,3,3,3-pentafluoropropoxy)benzene?
The IUPAC name of 1-[4-[4-[3,5-bis(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]phenyl]-3,5-bis(2,2,3,3,3-pentafluoropropoxy)benzene (CID 167303520) is 1-[4-[4-[3,5-bis(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]phenyl]-3,5-bis(2,2,3,3,3-pentafluoropropoxy)benzene.
What is the SMILES notation for 1-[4-[4-[3,5-bis(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]phenyl]-3,5-bis(2,2,3,3,3-pentafluoropropoxy)benzene?
The canonical SMILES for 1-[4-[4-[3,5-bis(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]phenyl]-3,5-bis(2,2,3,3,3-pentafluoropropoxy)benzene is FC(F)(F)C(F)(F)COc1cc(OCC(F)(F)C(F)(F)F)cc(-c2ccc(-c3ccc(-c4cc(OCC(F)(F)C(F)(F)C(F)(F)F)cc(OCC(F)(F)C(F)(F)C(F)(F)F)c4)cc3)cc2)c1.
What is the InChIKey of 1-[4-[4-[3,5-bis(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]phenyl]-3,5-bis(2,2,3,3,3-pentafluoropropoxy)benzene?
The InChIKey is JJQJLYYEEJMCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22F24O4/c39-29(40,33(47,48)37(57,58)59)15-63-25-9-23(10-26(13-25)64-16-30(41,42)34(49,50)38(60,61)62)21-5-1-19(2-6-21)20-3-7-22(8-4-20)24-11-27(65-17-31(43,44)35(51,52)53)14-28(12-24)66-18-32(45,46)36(54,55)56/h1-14H,15-18H2.
What are the key properties of 1-[4-[4-[3,5-bis(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]phenyl]-3,5-bis(2,2,3,3,3-pentafluoropropoxy)benzene?
1-[4-[4-[3,5-bis(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]phenyl]-3,5-bis(2,2,3,3,3-pentafluoropropoxy)benzene has a molecular weight of 998.54 g/mol, XLogP of 14.26, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3,5-bis(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]phenyl]-3,5-bis(2,2,3,3,3-pentafluoropropoxy)benzene is sourced from PubChem (CID 167303520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).