diethoxy-methyl-pyren-1-ylsilane

C21H22O2Si — CID 90259793

IUPACdiethoxy-methyl-pyren-1-ylsilane
SMILESCCO[Si](C)(OCC)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H22O2Si/c1-4-22-24(3,23-5-2)19-14-12-17-10-9-15-7-6-8-16-11-13-18(19)21(17)20(15)16/h6-14H,4-5H2,1-3H3
InChIKeyCMVROLDLWFJWQP-UHFFFAOYSA-N
MW334.49 g/mol
LogP4.94
Rot. Bonds5

About diethoxy-methyl-pyren-1-ylsilane

diethoxy-methyl-pyren-1-ylsilane (PubChem CID 90259793) has the molecular formula C21H22O2Si and a molecular weight of 334.49 g/mol. Its IUPAC name is diethoxy-methyl-pyren-1-ylsilane.

Molecular Properties

Compound Namediethoxy-methyl-pyren-1-ylsilane
PubChem CID90259793
Molecular FormulaC21H22O2Si
Molecular Weight334.49 g/mol
Exact Mass334.14
IUPAC Namediethoxy-methyl-pyren-1-ylsilane
SMILESCCO[Si](C)(OCC)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H22O2Si/c1-4-22-24(3,23-5-2)19-14-12-17-10-9-15-7-6-8-16-11-13-18(19)21(17)20(15)16/h6-14H,4-5H2,1-3H3
InChIKeyCMVROLDLWFJWQP-UHFFFAOYSA-N
XLogP4.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7,12-Dimethylbenz(a)anthracene
CID 6001
1-Methylpyrene
CID 16932
5-Methylchrysene
CID 19427
8-Methylbenz(a)anthracene
CID 16933
12-Methylbenz(a)anthracene
CID 17026
7-Methylbenz(a)anthracene
CID 17347
6-Methylchrysene
CID 15564
4-Methylchrysene
CID 18780
3-Methylchrysene
CID 18781
10-Methylbenz(a)anthracene
CID 16929
9-Methylbenz[a]anthracene
CID 16930
1-Methylchrysene
CID 18779

Frequently Asked Questions

What is the IUPAC name of diethoxy-methyl-pyren-1-ylsilane?
The IUPAC name of diethoxy-methyl-pyren-1-ylsilane (CID 90259793) is diethoxy-methyl-pyren-1-ylsilane.
What is the SMILES notation for diethoxy-methyl-pyren-1-ylsilane?
The canonical SMILES for diethoxy-methyl-pyren-1-ylsilane is CCO[Si](C)(OCC)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of diethoxy-methyl-pyren-1-ylsilane?
The InChIKey is CMVROLDLWFJWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2Si/c1-4-22-24(3,23-5-2)19-14-12-17-10-9-15-7-6-8-16-11-13-18(19)21(17)20(15)16/h6-14H,4-5H2,1-3H3.
What are the key properties of diethoxy-methyl-pyren-1-ylsilane?
diethoxy-methyl-pyren-1-ylsilane has a molecular weight of 334.49 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-methyl-pyren-1-ylsilane is sourced from PubChem (CID 90259793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).