9-iodo-7,7-dimethyl-4a,8,9,12a-tetrahydrofluoreno[4,3-b][1]benzofuran

C21H19IO — CID 69089919

IUPAC9-iodo-7,7-dimethyl-4a,8,9,12a-tetrahydrofluoreno[4,3-b][1]benzofuran
SMILESCC1(C)C2=C(C=CC(I)C2)c2c1ccc1c2OC2C=CC=CC12
InChIInChI=1S/C21H19IO/c1-21(2)16-10-9-14-13-5-3-4-6-18(13)23-20(14)19(16)15-8-7-12(22)11-17(15)21/h3-10,12-13,18H,11H2,1-2H3
InChIKeyGXJKXKNOSUVQHG-UHFFFAOYSA-N
MW414.29 g/mol
LogP5.47
Rot. Bonds

About 9-iodo-7,7-dimethyl-4a,8,9,12a-tetrahydrofluoreno[4,3-b][1]benzofuran

9-iodo-7,7-dimethyl-4a,8,9,12a-tetrahydrofluoreno[4,3-b][1]benzofuran (PubChem CID 69089919) has the molecular formula C21H19IO and a molecular weight of 414.29 g/mol. Its IUPAC name is 9-iodo-7,7-dimethyl-4a,8,9,12a-tetrahydrofluoreno[4,3-b][1]benzofuran.

Molecular Properties

Compound Name9-iodo-7,7-dimethyl-4a,8,9,12a-tetrahydrofluoreno[4,3-b][1]benzofuran
PubChem CID69089919
Molecular FormulaC21H19IO
Molecular Weight414.29 g/mol
Exact Mass414.05
IUPAC Name9-iodo-7,7-dimethyl-4a,8,9,12a-tetrahydrofluoreno[4,3-b][1]benzofuran
SMILESCC1(C)C2=C(C=CC(I)C2)c2c1ccc1c2OC2C=CC=CC12
InChIInChI=1S/C21H19IO/c1-21(2)16-10-9-14-13-5-3-4-6-18(13)23-20(14)19(16)15-8-7-12(22)11-17(15)21/h3-10,12-13,18H,11H2,1-2H3
InChIKeyGXJKXKNOSUVQHG-UHFFFAOYSA-N
XLogP5.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.29
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-iodo-7,7-dimethyl-4a,8,9,12a-tetrahydrofluoreno[4,3-b][1]benzofuran?
The IUPAC name of 9-iodo-7,7-dimethyl-4a,8,9,12a-tetrahydrofluoreno[4,3-b][1]benzofuran (CID 69089919) is 9-iodo-7,7-dimethyl-4a,8,9,12a-tetrahydrofluoreno[4,3-b][1]benzofuran.
What is the SMILES notation for 9-iodo-7,7-dimethyl-4a,8,9,12a-tetrahydrofluoreno[4,3-b][1]benzofuran?
The canonical SMILES for 9-iodo-7,7-dimethyl-4a,8,9,12a-tetrahydrofluoreno[4,3-b][1]benzofuran is CC1(C)C2=C(C=CC(I)C2)c2c1ccc1c2OC2C=CC=CC12.
What is the InChIKey of 9-iodo-7,7-dimethyl-4a,8,9,12a-tetrahydrofluoreno[4,3-b][1]benzofuran?
The InChIKey is GXJKXKNOSUVQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19IO/c1-21(2)16-10-9-14-13-5-3-4-6-18(13)23-20(14)19(16)15-8-7-12(22)11-17(15)21/h3-10,12-13,18H,11H2,1-2H3.
What are the key properties of 9-iodo-7,7-dimethyl-4a,8,9,12a-tetrahydrofluoreno[4,3-b][1]benzofuran?
9-iodo-7,7-dimethyl-4a,8,9,12a-tetrahydrofluoreno[4,3-b][1]benzofuran has a molecular weight of 414.29 g/mol, XLogP of 5.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-iodo-7,7-dimethyl-4a,8,9,12a-tetrahydrofluoreno[4,3-b][1]benzofuran is sourced from PubChem (CID 69089919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).