2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione

C23H12Br2O3 — CID 102052848

IUPAC2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione
SMILESO=C1OC(=O)c2cc3c(cc21)CC1(C3)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C23H12Br2O3/c24-13-1-3-15-16-4-2-14(25)8-20(16)23(19(15)7-13)9-11-5-17-18(6-12(11)10-23)22(27)28-21(17)26/h1-8H,9-10H2
InChIKeyYAYDAQCQVDKKPS-UHFFFAOYSA-N
MW496.15 g/mol
LogP5.59
Rot. Bonds

About 2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione

2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione (PubChem CID 102052848) has the molecular formula C23H12Br2O3 and a molecular weight of 496.15 g/mol. Its IUPAC name is 2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione.

Molecular Properties

Compound Name2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione
PubChem CID102052848
Molecular FormulaC23H12Br2O3
Molecular Weight496.15 g/mol
Exact Mass493.92
IUPAC Name2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione
SMILESO=C1OC(=O)c2cc3c(cc21)CC1(C3)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C23H12Br2O3/c24-13-1-3-15-16-4-2-14(25)8-20(16)23(19(15)7-13)9-11-5-17-18(6-12(11)10-23)22(27)28-21(17)26/h1-8H,9-10H2
InChIKeyYAYDAQCQVDKKPS-UHFFFAOYSA-N
XLogP5.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.15
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione
CID 166480292
2-[3-[3-(7'-bromospiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)phenyl]phenyl]pyridine
CID 58793065
3,3,5-tribromo-2H-inden-1-one
CID 164519689
4,10-dihydro-[2]benzofuro[5,6-f][2]benzofuran-1,3,6,8-tetrone
CID 89362654
(2S)-5-bromospiro[3H-indene-2,3'-oxolane]-1,2'-dione
CID 56642761
7-bromo-1,1-dimethyl-3,4-dihydronaphthalen-2-one
CID 115010938
2'-bromo-1,1-bis(4-bromophenyl)spiro[cyclohexane-4,9'-fluorene]
CID 89459013
5-bromo-2-benzofuran-1,3-dione;6-bromo-2,3-dihydrophthalazine-1,4-dione
CID 159055107
2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane
CID 163656399
2-[3,4-bis(bromomethyl)phenyl]pyridine;2,7-dibromo-9H-fluorene;2-(2',7'-dibromospiro[1,3-dihydroindene-2,9'-fluorene]-5-yl)pyridine
CID 158934750
5'-bromospiro[1,3-dioxane-5,3'-2-benzofuran]-1'-one
CID 172764217
2,7-dibromo-9-chloro-9-(2,7-dibromo-9-chlorofluoren-9-yl)fluorene
CID 101407207

Frequently Asked Questions

What is the IUPAC name of 2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione?
The IUPAC name of 2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione (CID 102052848) is 2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione.
What is the SMILES notation for 2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione?
The canonical SMILES for 2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione is O=C1OC(=O)c2cc3c(cc21)CC1(C3)c2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of 2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione?
The InChIKey is YAYDAQCQVDKKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Br2O3/c24-13-1-3-15-16-4-2-14(25)8-20(16)23(19(15)7-13)9-11-5-17-18(6-12(11)10-23)22(27)28-21(17)26/h1-8H,9-10H2.
What are the key properties of 2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione?
2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione has a molecular weight of 496.15 g/mol, XLogP of 5.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione is sourced from PubChem (CID 102052848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).