2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,5,6-pentafluorophenyl)fluorene

C33H18BrF5O — CID 169286496

IUPAC2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,5,6-pentafluorophenyl)fluorene
SMILESC=Cc1ccc(Oc2ccc(C3(c4c(F)c(F)c(F)c(F)c4F)c4ccccc4-c4ccc(Br)cc43)cc2)cc1
InChIInChI=1S/C33H18BrF5O/c1-2-18-7-12-21(13-8-18)40-22-14-9-19(10-15-22)33(27-28(35)30(37)32(39)31(38)29(27)36)25-6-4-3-5-23(25)24-16-11-20(34)17-26(24)33/h2-17H,1H2
InChIKeyZHQZXZGQYZGZPK-UHFFFAOYSA-N
MW605.40 g/mol
LogP9.94
Rot. Bonds5

About 2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,5,6-pentafluorophenyl)fluorene

2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,5,6-pentafluorophenyl)fluorene (PubChem CID 169286496) has the molecular formula C33H18BrF5O and a molecular weight of 605.40 g/mol. Its IUPAC name is 2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,5,6-pentafluorophenyl)fluorene.

Molecular Properties

Compound Name2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,5,6-pentafluorophenyl)fluorene
PubChem CID169286496
Molecular FormulaC33H18BrF5O
Molecular Weight605.40 g/mol
Exact Mass604.05
IUPAC Name2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,5,6-pentafluorophenyl)fluorene
SMILESC=Cc1ccc(Oc2ccc(C3(c4c(F)c(F)c(F)c(F)c4F)c4ccccc4-c4ccc(Br)cc43)cc2)cc1
InChIInChI=1S/C33H18BrF5O/c1-2-18-7-12-21(13-8-18)40-22-14-9-19(10-15-22)33(27-28(35)30(37)32(39)31(38)29(27)36)25-6-4-3-5-23(25)24-16-11-20(34)17-26(24)33/h2-17H,1H2
InChIKeyZHQZXZGQYZGZPK-UHFFFAOYSA-N
XLogP9.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.40
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,5,6-pentafluorophenyl)fluorene?
The IUPAC name of 2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,5,6-pentafluorophenyl)fluorene (CID 169286496) is 2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,5,6-pentafluorophenyl)fluorene.
What is the SMILES notation for 2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,5,6-pentafluorophenyl)fluorene?
The canonical SMILES for 2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,5,6-pentafluorophenyl)fluorene is C=Cc1ccc(Oc2ccc(C3(c4c(F)c(F)c(F)c(F)c4F)c4ccccc4-c4ccc(Br)cc43)cc2)cc1.
What is the InChIKey of 2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,5,6-pentafluorophenyl)fluorene?
The InChIKey is ZHQZXZGQYZGZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18BrF5O/c1-2-18-7-12-21(13-8-18)40-22-14-9-19(10-15-22)33(27-28(35)30(37)32(39)31(38)29(27)36)25-6-4-3-5-23(25)24-16-11-20(34)17-26(24)33/h2-17H,1H2.
What are the key properties of 2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,5,6-pentafluorophenyl)fluorene?
2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,5,6-pentafluorophenyl)fluorene has a molecular weight of 605.40 g/mol, XLogP of 9.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,5,6-pentafluorophenyl)fluorene is sourced from PubChem (CID 169286496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).