2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluoro-3-methylphenyl)fluorene

C34H24BrFO — CID 169286317

IUPAC2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluoro-3-methylphenyl)fluorene
SMILESC=Cc1ccc(Oc2ccc(C3(c4ccc(F)c(C)c4)c4ccccc4-c4ccc(Br)cc43)cc2)cc1
InChIInChI=1S/C34H24BrFO/c1-3-23-8-14-27(15-9-23)37-28-16-10-24(11-17-28)34(25-12-19-33(36)22(2)20-25)31-7-5-4-6-29(31)30-18-13-26(35)21-32(30)34/h3-21H,1H2,2H3
InChIKeyANERFMZFYYETQK-UHFFFAOYSA-N
MW547.47 g/mol
LogP9.70
Rot. Bonds5

About 2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluoro-3-methylphenyl)fluorene

2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluoro-3-methylphenyl)fluorene (PubChem CID 169286317) has the molecular formula C34H24BrFO and a molecular weight of 547.47 g/mol. Its IUPAC name is 2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluoro-3-methylphenyl)fluorene.

Molecular Properties

Compound Name2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluoro-3-methylphenyl)fluorene
PubChem CID169286317
Molecular FormulaC34H24BrFO
Molecular Weight547.47 g/mol
Exact Mass546.10
IUPAC Name2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluoro-3-methylphenyl)fluorene
SMILESC=Cc1ccc(Oc2ccc(C3(c4ccc(F)c(C)c4)c4ccccc4-c4ccc(Br)cc43)cc2)cc1
InChIInChI=1S/C34H24BrFO/c1-3-23-8-14-27(15-9-23)37-28-16-10-24(11-17-28)34(25-12-19-33(36)22(2)20-25)31-7-5-4-6-29(31)30-18-13-26(35)21-32(30)34/h3-21H,1H2,2H3
InChIKeyANERFMZFYYETQK-UHFFFAOYSA-N
XLogP9.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.47
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluoro-3-methylphenyl)fluorene?
The IUPAC name of 2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluoro-3-methylphenyl)fluorene (CID 169286317) is 2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluoro-3-methylphenyl)fluorene.
What is the SMILES notation for 2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluoro-3-methylphenyl)fluorene?
The canonical SMILES for 2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluoro-3-methylphenyl)fluorene is C=Cc1ccc(Oc2ccc(C3(c4ccc(F)c(C)c4)c4ccccc4-c4ccc(Br)cc43)cc2)cc1.
What is the InChIKey of 2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluoro-3-methylphenyl)fluorene?
The InChIKey is ANERFMZFYYETQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24BrFO/c1-3-23-8-14-27(15-9-23)37-28-16-10-24(11-17-28)34(25-12-19-33(36)22(2)20-25)31-7-5-4-6-29(31)30-18-13-26(35)21-32(30)34/h3-21H,1H2,2H3.
What are the key properties of 2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluoro-3-methylphenyl)fluorene?
2-bromo-9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluoro-3-methylphenyl)fluorene has a molecular weight of 547.47 g/mol, XLogP of 9.70, 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-(4-fluoro-3-methylphenyl)fluorene is sourced from PubChem (CID 169286317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).