3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole

C28H40I2Si — CID 58992262

IUPAC3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole
SMILESCCCCCCCC[Si]1(CCCCCCCC)c2cc(I)ccc2-c2ccc(I)cc21
InChIInChI=1S/C28H40I2Si/c1-3-5-7-9-11-13-19-31(20-14-12-10-8-6-4-2)27-21-23(29)15-17-25(27)26-18-16-24(30)22-28(26)31/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyYJXFXCUERZGTRA-UHFFFAOYSA-N
MW658.52 g/mol
LogP9.16
Rot. Bonds14

About 3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole

3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole (PubChem CID 58992262) has the molecular formula C28H40I2Si and a molecular weight of 658.52 g/mol. Its IUPAC name is 3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole.

Molecular Properties

Compound Name3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole
PubChem CID58992262
Molecular FormulaC28H40I2Si
Molecular Weight658.52 g/mol
Exact Mass658.10
IUPAC Name3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole
SMILESCCCCCCCC[Si]1(CCCCCCCC)c2cc(I)ccc2-c2ccc(I)cc21
InChIInChI=1S/C28H40I2Si/c1-3-5-7-9-11-13-19-31(20-14-12-10-8-6-4-2)27-21-23(29)15-17-25(27)26-18-16-24(30)22-28(26)31/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyYJXFXCUERZGTRA-UHFFFAOYSA-N
XLogP9.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.52
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole?
The IUPAC name of 3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole (CID 58992262) is 3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole.
What is the SMILES notation for 3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole?
The canonical SMILES for 3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole is CCCCCCCC[Si]1(CCCCCCCC)c2cc(I)ccc2-c2ccc(I)cc21.
What is the InChIKey of 3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole?
The InChIKey is YJXFXCUERZGTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40I2Si/c1-3-5-7-9-11-13-19-31(20-14-12-10-8-6-4-2)27-21-23(29)15-17-25(27)26-18-16-24(30)22-28(26)31/h15-18,21-22H,3-14,19-20H2,1-2H3.
What are the key properties of 3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole?
3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole has a molecular weight of 658.52 g/mol, XLogP of 9.16, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole is sourced from PubChem (CID 58992262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).