9-bromo-2-[3-(3-cyclohepta-2,4,6-trien-1-ylphenyl)phenyl]-4a,9b-dihydrodibenzofuran

C31H23BrO — CID 166723075

IUPAC9-bromo-2-[3-(3-cyclohepta-2,4,6-trien-1-ylphenyl)phenyl]-4a,9b-dihydrodibenzofuran
SMILESBrc1cccc2c1C1C=C(c3cccc(-c4cccc(C5C=CC=CC=C5)c4)c3)C=CC1O2
InChIInChI=1S/C31H23BrO/c32-28-14-7-15-30-31(28)27-20-26(16-17-29(27)33-30)25-13-6-12-24(19-25)23-11-5-10-22(18-23)21-8-3-1-2-4-9-21/h1-21,27,29H
InChIKeyXNZCRYDUOOXHAZ-UHFFFAOYSA-N
MW491.43 g/mol
LogP8.38
Rot. Bonds3

About 9-bromo-2-[3-(3-cyclohepta-2,4,6-trien-1-ylphenyl)phenyl]-4a,9b-dihydrodibenzofuran

9-bromo-2-[3-(3-cyclohepta-2,4,6-trien-1-ylphenyl)phenyl]-4a,9b-dihydrodibenzofuran (PubChem CID 166723075) has the molecular formula C31H23BrO and a molecular weight of 491.43 g/mol. Its IUPAC name is 9-bromo-2-[3-(3-cyclohepta-2,4,6-trien-1-ylphenyl)phenyl]-4a,9b-dihydrodibenzofuran.

Molecular Properties

Compound Name9-bromo-2-[3-(3-cyclohepta-2,4,6-trien-1-ylphenyl)phenyl]-4a,9b-dihydrodibenzofuran
PubChem CID166723075
Molecular FormulaC31H23BrO
Molecular Weight491.43 g/mol
Exact Mass490.09
IUPAC Name9-bromo-2-[3-(3-cyclohepta-2,4,6-trien-1-ylphenyl)phenyl]-4a,9b-dihydrodibenzofuran
SMILESBrc1cccc2c1C1C=C(c3cccc(-c4cccc(C5C=CC=CC=C5)c4)c3)C=CC1O2
InChIInChI=1S/C31H23BrO/c32-28-14-7-15-30-31(28)27-20-26(16-17-29(27)33-30)25-13-6-12-24(19-25)23-11-5-10-22(18-23)21-8-3-1-2-4-9-21/h1-21,27,29H
InChIKeyXNZCRYDUOOXHAZ-UHFFFAOYSA-N
XLogP8.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-[3-(3-cyclohepta-2,4,6-trien-1-ylphenyl)phenyl]-4a,9b-dihydrodibenzofuran?
The IUPAC name of 9-bromo-2-[3-(3-cyclohepta-2,4,6-trien-1-ylphenyl)phenyl]-4a,9b-dihydrodibenzofuran (CID 166723075) is 9-bromo-2-[3-(3-cyclohepta-2,4,6-trien-1-ylphenyl)phenyl]-4a,9b-dihydrodibenzofuran.
What is the SMILES notation for 9-bromo-2-[3-(3-cyclohepta-2,4,6-trien-1-ylphenyl)phenyl]-4a,9b-dihydrodibenzofuran?
The canonical SMILES for 9-bromo-2-[3-(3-cyclohepta-2,4,6-trien-1-ylphenyl)phenyl]-4a,9b-dihydrodibenzofuran is Brc1cccc2c1C1C=C(c3cccc(-c4cccc(C5C=CC=CC=C5)c4)c3)C=CC1O2.
What is the InChIKey of 9-bromo-2-[3-(3-cyclohepta-2,4,6-trien-1-ylphenyl)phenyl]-4a,9b-dihydrodibenzofuran?
The InChIKey is XNZCRYDUOOXHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrO/c32-28-14-7-15-30-31(28)27-20-26(16-17-29(27)33-30)25-13-6-12-24(19-25)23-11-5-10-22(18-23)21-8-3-1-2-4-9-21/h1-21,27,29H.
What are the key properties of 9-bromo-2-[3-(3-cyclohepta-2,4,6-trien-1-ylphenyl)phenyl]-4a,9b-dihydrodibenzofuran?
9-bromo-2-[3-(3-cyclohepta-2,4,6-trien-1-ylphenyl)phenyl]-4a,9b-dihydrodibenzofuran has a molecular weight of 491.43 g/mol, XLogP of 8.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-[3-(3-cyclohepta-2,4,6-trien-1-ylphenyl)phenyl]-4a,9b-dihydrodibenzofuran is sourced from PubChem (CID 166723075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).