3,7-ditert-butyl-5H-benzo[b][1]benzosilole

C20H26Si — CID 101350159

IUPAC3,7-ditert-butyl-5H-benzo[b][1]benzosilole
SMILESCC(C)(C)c1ccc2c(c1)[SiH2]c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C20H26Si/c1-19(2,3)13-7-9-15-16-10-8-14(20(4,5)6)12-18(16)21-17(15)11-13/h7-12H,21H2,1-6H3
InChIKeyCXTBRFZHXDPYLQ-UHFFFAOYSA-N
MW294.51 g/mol
LogP3.38
Rot. Bonds

About 3,7-ditert-butyl-5H-benzo[b][1]benzosilole

3,7-ditert-butyl-5H-benzo[b][1]benzosilole (PubChem CID 101350159) has the molecular formula C20H26Si and a molecular weight of 294.51 g/mol. Its IUPAC name is 3,7-ditert-butyl-5H-benzo[b][1]benzosilole.

Molecular Properties

Compound Name3,7-ditert-butyl-5H-benzo[b][1]benzosilole
PubChem CID101350159
Molecular FormulaC20H26Si
Molecular Weight294.51 g/mol
Exact Mass294.18
IUPAC Name3,7-ditert-butyl-5H-benzo[b][1]benzosilole
SMILESCC(C)(C)c1ccc2c(c1)[SiH2]c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C20H26Si/c1-19(2,3)13-7-9-15-16-10-8-14(20(4,5)6)12-18(16)21-17(15)11-13/h7-12H,21H2,1-6H3
InChIKeyCXTBRFZHXDPYLQ-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-ditert-butyl-5H-benzo[b][1]benzosilole?
The IUPAC name of 3,7-ditert-butyl-5H-benzo[b][1]benzosilole (CID 101350159) is 3,7-ditert-butyl-5H-benzo[b][1]benzosilole.
What is the SMILES notation for 3,7-ditert-butyl-5H-benzo[b][1]benzosilole?
The canonical SMILES for 3,7-ditert-butyl-5H-benzo[b][1]benzosilole is CC(C)(C)c1ccc2c(c1)[SiH2]c1cc(C(C)(C)C)ccc1-2.
What is the InChIKey of 3,7-ditert-butyl-5H-benzo[b][1]benzosilole?
The InChIKey is CXTBRFZHXDPYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Si/c1-19(2,3)13-7-9-15-16-10-8-14(20(4,5)6)12-18(16)21-17(15)11-13/h7-12H,21H2,1-6H3.
What are the key properties of 3,7-ditert-butyl-5H-benzo[b][1]benzosilole?
3,7-ditert-butyl-5H-benzo[b][1]benzosilole has a molecular weight of 294.51 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-ditert-butyl-5H-benzo[b][1]benzosilole is sourced from PubChem (CID 101350159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).