2-tert-butylcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+)

C22H35OSiTi — CID 87777313

About 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+)

2-tert-butylcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+) (PubChem CID 87777313) has the molecular formula C22H35OSiTi and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+).

Molecular Properties

• Compound Name: 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+)
• PubChem CID: 87777313
• Molecular Formula: C22H35OSiTi
• Molecular Weight: 391.47 g/mol
• Exact Mass: 391.19
• IUPAC Name: 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+)
• SMILES: CC(C)(C)C1=[C-]CC=C1.CC(C)=[Ti+].Cc1cc(O)cc([Si](C)(C)C)c1
• InChI: InChI=1S/C10H16OSi.C9H13.C3H6.Ti/c1-8-5-9(11)7-10(6-8)12(2,3)4;1-9(2,3)8-6-4-5-7-8;1-3-2;/h5-7,11H,1-4H3;4,6H,5H2,1-3H3;1-2H3;/q;-1;;+1
• InChIKey: JSNDHMBHTQNTHF-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.47
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+)?

The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+) (CID 87777313) is 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+).

What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+)?

The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+) is CC(C)(C)C1=[C-]CC=C1.CC(C)=[Ti+].Cc1cc(O)cc([Si](C)(C)C)c1.

What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+)?

The InChIKey is JSNDHMBHTQNTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OSi.C9H13.C3H6.Ti/c1-8-5-9(11)7-10(6-8)12(2,3)4;1-9(2,3)8-6-4-5-7-8;1-3-2;/h5-7,11H,1-4H3;4,6H,5H2,1-3H3;1-2H3;/q;-1;;+1.

What are the key properties of 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+)?

2-tert-butylcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+) has a molecular weight of 391.47 g/mol, XLogP of 5.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+) is sourced from PubChem (CID 87777313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).