1-bromo-4-[3-[4-[4-[3-(4-bromophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene

C30H16Br2F12O — CID 22603553

IUPAC1-bromo-4-[3-[4-[4-[3-(4-bromophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene
SMILESFC(F)(c1ccc(Br)cc1)C(F)(F)C(F)(F)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(F)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C30H16Br2F12O/c31-21-9-1-17(2-10-21)25(33,34)29(41,42)27(37,38)19-5-13-23(14-6-19)45-24-15-7-20(8-16-24)28(39,40)30(43,44)26(35,36)18-3-11-22(32)12-4-18/h1-16H
InChIKeyYCXGEUFCNSVKBQ-UHFFFAOYSA-N
MW780.24 g/mol
LogP12.04
Rot. Bonds10

About 1-bromo-4-[3-[4-[4-[3-(4-bromophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene

1-bromo-4-[3-[4-[4-[3-(4-bromophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene (PubChem CID 22603553) has the molecular formula C30H16Br2F12O and a molecular weight of 780.24 g/mol. Its IUPAC name is 1-bromo-4-[3-[4-[4-[3-(4-bromophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[3-[4-[4-[3-(4-bromophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene
PubChem CID22603553
Molecular FormulaC30H16Br2F12O
Molecular Weight780.24 g/mol
Exact Mass777.94
IUPAC Name1-bromo-4-[3-[4-[4-[3-(4-bromophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene
SMILESFC(F)(c1ccc(Br)cc1)C(F)(F)C(F)(F)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(F)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C30H16Br2F12O/c31-21-9-1-17(2-10-21)25(33,34)29(41,42)27(37,38)19-5-13-23(14-6-19)45-24-15-7-20(8-16-24)28(39,40)30(43,44)26(35,36)18-3-11-22(32)12-4-18/h1-16H
InChIKeyYCXGEUFCNSVKBQ-UHFFFAOYSA-N
XLogP12.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.24
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-bromo-4-[3-[4-[4-[3-(4-bromophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene?
The IUPAC name of 1-bromo-4-[3-[4-[4-[3-(4-bromophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene (CID 22603553) is 1-bromo-4-[3-[4-[4-[3-(4-bromophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene.
What is the SMILES notation for 1-bromo-4-[3-[4-[4-[3-(4-bromophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene?
The canonical SMILES for 1-bromo-4-[3-[4-[4-[3-(4-bromophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene is FC(F)(c1ccc(Br)cc1)C(F)(F)C(F)(F)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(F)c3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of 1-bromo-4-[3-[4-[4-[3-(4-bromophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene?
The InChIKey is YCXGEUFCNSVKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16Br2F12O/c31-21-9-1-17(2-10-21)25(33,34)29(41,42)27(37,38)19-5-13-23(14-6-19)45-24-15-7-20(8-16-24)28(39,40)30(43,44)26(35,36)18-3-11-22(32)12-4-18/h1-16H.
What are the key properties of 1-bromo-4-[3-[4-[4-[3-(4-bromophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene?
1-bromo-4-[3-[4-[4-[3-(4-bromophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene has a molecular weight of 780.24 g/mol, XLogP of 12.04, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[3-[4-[4-[3-(4-bromophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene is sourced from PubChem (CID 22603553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).