1,3-ditert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride

C26H41Cl2STi — CID 87977479

About 1,3-ditert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride

1,3-ditert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride (PubChem CID 87977479) has the molecular formula C26H41Cl2STi and a molecular weight of 504.45 g/mol. Its IUPAC name is 1,3-ditert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride.

Molecular Properties

• Compound Name: 1,3-ditert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride
• PubChem CID: 87977479
• Molecular Formula: C26H41Cl2STi
• Molecular Weight: 504.45 g/mol
• Exact Mass: 503.18
• IUPAC Name: 1,3-ditert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride
• SMILES: CC(C)(C)SC1(C(C)(C)C2=[C-]CC=C2)CC=C(C(C)(C)C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
• InChI: InChI=1S/C26H41S.2ClH.Ti/c1-22(2,3)20-16-17-26(27-24(7,8)9,21(18-20)23(4,5)6)25(10,11)19-14-12-13-15-19;;;/h12,14,16,18H,13,17H2,1-11H3;2*1H;/q-1;;;+3/p-2
• InChIKey: HUGRUGKFMHKHOB-UHFFFAOYSA-L
• XLogP: 2.33
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride?

The IUPAC name of 1,3-ditert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride (CID 87977479) is 1,3-ditert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride.

What is the SMILES notation for 1,3-ditert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride?

The canonical SMILES for 1,3-ditert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride is CC(C)(C)SC1(C(C)(C)C2=[C-]CC=C2)CC=C(C(C)(C)C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3].

What is the InChIKey of 1,3-ditert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride?

The InChIKey is HUGRUGKFMHKHOB-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H41S.2ClH.Ti/c1-22(2,3)20-16-17-26(27-24(7,8)9,21(18-20)23(4,5)6)25(10,11)19-14-12-13-15-19;;;/h12,14,16,18H,13,17H2,1-11H3;2*1H;/q-1;;;+3/p-2.

What are the key properties of 1,3-ditert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride?

1,3-ditert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride has a molecular weight of 504.45 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-ditert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87977479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).