2-bromo-1-(1,1'-spirobi[fluorene]-2'-yl)ethanone

C27H17BrO — CID 141245627

IUPAC2-bromo-1-(1,1'-spirobi[fluorene]-2'-yl)ethanone
SMILESO=C(CBr)C1=CC=C2C(=Cc3ccccc32)C12C=CC=C1C2=Cc2ccccc21
InChIInChI=1S/C27H17BrO/c28-16-26(29)23-12-11-22-20-9-4-2-7-18(20)15-25(22)27(23)13-5-10-21-19-8-3-1-6-17(19)14-24(21)27/h1-15H,16H2
InChIKeyIOBBGEYZUSMILH-UHFFFAOYSA-N
MW437.34 g/mol
LogP6.41
Rot. Bonds2

About 2-bromo-1-(1,1'-spirobi[fluorene]-2'-yl)ethanone

2-bromo-1-(1,1'-spirobi[fluorene]-2'-yl)ethanone (PubChem CID 141245627) has the molecular formula C27H17BrO and a molecular weight of 437.34 g/mol. Its IUPAC name is 2-bromo-1-(1,1'-spirobi[fluorene]-2'-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(1,1'-spirobi[fluorene]-2'-yl)ethanone
PubChem CID141245627
Molecular FormulaC27H17BrO
Molecular Weight437.34 g/mol
Exact Mass436.05
IUPAC Name2-bromo-1-(1,1'-spirobi[fluorene]-2'-yl)ethanone
SMILESO=C(CBr)C1=CC=C2C(=Cc3ccccc32)C12C=CC=C1C2=Cc2ccccc21
InChIInChI=1S/C27H17BrO/c28-16-26(29)23-12-11-22-20-9-4-2-7-18(20)15-25(22)27(23)13-5-10-21-19-8-3-1-6-17(19)14-24(21)27/h1-15H,16H2
InChIKeyIOBBGEYZUSMILH-UHFFFAOYSA-N
XLogP6.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.34
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1,1'-spirobi[fluorene]-2'-yl)ethanone?
The IUPAC name of 2-bromo-1-(1,1'-spirobi[fluorene]-2'-yl)ethanone (CID 141245627) is 2-bromo-1-(1,1'-spirobi[fluorene]-2'-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(1,1'-spirobi[fluorene]-2'-yl)ethanone?
The canonical SMILES for 2-bromo-1-(1,1'-spirobi[fluorene]-2'-yl)ethanone is O=C(CBr)C1=CC=C2C(=Cc3ccccc32)C12C=CC=C1C2=Cc2ccccc21.
What is the InChIKey of 2-bromo-1-(1,1'-spirobi[fluorene]-2'-yl)ethanone?
The InChIKey is IOBBGEYZUSMILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrO/c28-16-26(29)23-12-11-22-20-9-4-2-7-18(20)15-25(22)27(23)13-5-10-21-19-8-3-1-6-17(19)14-24(21)27/h1-15H,16H2.
What are the key properties of 2-bromo-1-(1,1'-spirobi[fluorene]-2'-yl)ethanone?
2-bromo-1-(1,1'-spirobi[fluorene]-2'-yl)ethanone has a molecular weight of 437.34 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1,1'-spirobi[fluorene]-2'-yl)ethanone is sourced from PubChem (CID 141245627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).