[3-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-(1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)-diethylsilane

C33H47FOSi — CID 162292554

About [3-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-(1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)-diethylsilane

[3-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-(1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)-diethylsilane (PubChem CID 162292554) has the molecular formula C33H47FOSi and a molecular weight of 506.82 g/mol. Its IUPAC name is [3-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-(1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)-diethylsilane.

Molecular Properties

• Compound Name: [3-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-(1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)-diethylsilane
• PubChem CID: 162292554
• Molecular Formula: C33H47FOSi
• Molecular Weight: 506.82 g/mol
• Exact Mass: 506.34
• IUPAC Name: [3-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-(1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)-diethylsilane
• SMILES: CC[Si](CC)(c1cc(F)cc(C(C)(C)C)c1OC(C)(C)C)C1C(C)C(C)C2c3ccccc3C=CC21
• InChI: InChI=1S/C33H47FOSi/c1-11-36(12-2,28-20-24(34)19-27(32(5,6)7)30(28)35-33(8,9)10)31-22(4)21(3)29-25-16-14-13-15-23(25)17-18-26(29)31/h13-22,26,29,31H,11-12H2,1-10H3
• InChIKey: LMWSXYRMXRWBRM-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.82
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-(1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)-diethylsilane?

The IUPAC name of [3-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-(1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)-diethylsilane (CID 162292554) is [3-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-(1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)-diethylsilane.

What is the SMILES notation for [3-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-(1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)-diethylsilane?

The canonical SMILES for [3-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-(1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)-diethylsilane is CC[Si](CC)(c1cc(F)cc(C(C)(C)C)c1OC(C)(C)C)C1C(C)C(C)C2c3ccccc3C=CC21.

What is the InChIKey of [3-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-(1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)-diethylsilane?

The InChIKey is LMWSXYRMXRWBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47FOSi/c1-11-36(12-2,28-20-24(34)19-27(32(5,6)7)30(28)35-33(8,9)10)31-22(4)21(3)29-25-16-14-13-15-23(25)17-18-26(29)31/h13-22,26,29,31H,11-12H2,1-10H3.

What are the key properties of [3-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-(1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)-diethylsilane?

[3-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-(1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)-diethylsilane has a molecular weight of 506.82 g/mol, XLogP of 9.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [3-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-(1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)-diethylsilane is sourced from PubChem (CID 162292554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).