(2-tert-butyl-4-methyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride

C21H33Cl2OSiTi — CID 87975714

About (2-tert-butyl-4-methyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride

(2-tert-butyl-4-methyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride (PubChem CID 87975714) has the molecular formula C21H33Cl2OSiTi and a molecular weight of 448.35 g/mol. Its IUPAC name is (2-tert-butyl-4-methyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride.

Molecular Properties

• Compound Name: (2-tert-butyl-4-methyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride
• PubChem CID: 87975714
• Molecular Formula: C21H33Cl2OSiTi
• Molecular Weight: 448.35 g/mol
• Exact Mass: 447.12
• IUPAC Name: (2-tert-butyl-4-methyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride
• SMILES: CC1=CCC(OC(C)C)([Si](C)(C)C2=[C-]CC=C2)C(C(C)(C)C)=C1.[Cl-].[Cl-].[Ti+3]
• InChI: InChI=1S/C21H33OSi.2ClH.Ti/c1-16(2)22-21(23(7,8)18-11-9-10-12-18)14-13-17(3)15-19(21)20(4,5)6;;;/h9,11,13,15-16H,10,14H2,1-8H3;2*1H;/q-1;;;+3/p-2
• InChIKey: XEWFJMOEOAYMBC-UHFFFAOYSA-L
• XLogP: -0.05
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.35
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	0
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-butyl-4-methyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?

The IUPAC name of (2-tert-butyl-4-methyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride (CID 87975714) is (2-tert-butyl-4-methyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride.

What is the SMILES notation for (2-tert-butyl-4-methyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?

The canonical SMILES for (2-tert-butyl-4-methyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride is CC1=CCC(OC(C)C)([Si](C)(C)C2=[C-]CC=C2)C(C(C)(C)C)=C1.[Cl-].[Cl-].[Ti+3].

What is the InChIKey of (2-tert-butyl-4-methyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?

The InChIKey is XEWFJMOEOAYMBC-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H33OSi.2ClH.Ti/c1-16(2)22-21(23(7,8)18-11-9-10-12-18)14-13-17(3)15-19(21)20(4,5)6;;;/h9,11,13,15-16H,10,14H2,1-8H3;2*1H;/q-1;;;+3/p-2.

What are the key properties of (2-tert-butyl-4-methyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?

(2-tert-butyl-4-methyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride has a molecular weight of 448.35 g/mol, XLogP of -0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2-tert-butyl-4-methyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride is sourced from PubChem (CID 87975714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).