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

C23H35Cl2STi — CID 87976420

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

1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride (PubChem CID 87976420) has the molecular formula C23H35Cl2STi and a molecular weight of 462.37 g/mol. Its IUPAC name is 1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride.

Molecular Properties

• Compound Name: 1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride
• PubChem CID: 87976420
• Molecular Formula: C23H35Cl2STi
• Molecular Weight: 462.37 g/mol
• Exact Mass: 461.13
• IUPAC Name: 1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride
• SMILES: CC1=CCC(SC(C)(C)C)(C(C)(C)C2=[C-]CC=C2)C(C(C)(C)C)=C1.[Cl-].[Cl-].[Ti+3]
• InChI: InChI=1S/C23H35S.2ClH.Ti/c1-17-14-15-23(24-21(5,6)7,19(16-17)20(2,3)4)22(8,9)18-12-10-11-13-18;;;/h10,12,14,16H,11,15H2,1-9H3;2*1H;/q-1;;;+3/p-2
• InChIKey: CBGFTIBMISGHBW-UHFFFAOYSA-L
• XLogP: 1.30
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.37
LogP ≤ 5	1.30
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-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride?

The IUPAC name of 1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride (CID 87976420) is 1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride.

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

The canonical SMILES for 1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride is CC1=CCC(SC(C)(C)C)(C(C)(C)C2=[C-]CC=C2)C(C(C)(C)C)=C1.[Cl-].[Cl-].[Ti+3].

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

The InChIKey is CBGFTIBMISGHBW-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H35S.2ClH.Ti/c1-17-14-15-23(24-21(5,6)7,19(16-17)20(2,3)4)22(8,9)18-12-10-11-13-18;;;/h10,12,14,16H,11,15H2,1-9H3;2*1H;/q-1;;;+3/p-2.

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

1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride has a molecular weight of 462.37 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-6-tert-butylsulfanyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87976420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).