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

C25H39Cl2STi — CID 87975920

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

1,3-ditert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride (PubChem CID 87975920) has the molecular formula C25H39Cl2STi and a molecular weight of 490.43 g/mol. Its IUPAC name is 1,3-ditert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride.

Molecular Properties

• Compound Name: 1,3-ditert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride
• PubChem CID: 87975920
• Molecular Formula: C25H39Cl2STi
• Molecular Weight: 490.43 g/mol
• Exact Mass: 489.16
• IUPAC Name: 1,3-ditert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride
• SMILES: CC(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/C25H39S.2ClH.Ti/c1-18(2)26-25(24(9,10)19-13-11-12-14-19)16-15-20(22(3,4)5)17-21(25)23(6,7)8;;;/h11,13,15,17-18H,12,16H2,1-10H3;2*1H;/q-1;;;+3/p-2
• InChIKey: KKCWUVCBCWOIHM-UHFFFAOYSA-L
• XLogP: 1.94
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.43
LogP ≤ 5	1.94
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-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?

The IUPAC name of 1,3-ditert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride (CID 87975920) is 1,3-ditert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride.

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

The canonical SMILES for 1,3-ditert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride is CC(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-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?

The InChIKey is KKCWUVCBCWOIHM-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H39S.2ClH.Ti/c1-18(2)26-25(24(9,10)19-13-11-12-14-19)16-15-20(22(3,4)5)17-21(25)23(6,7)8;;;/h11,13,15,17-18H,12,16H2,1-10H3;2*1H;/q-1;;;+3/p-2.

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

1,3-ditert-butyl-6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride has a molecular weight of 490.43 g/mol, XLogP of 1.94, 4 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-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-propan-2-ylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87975920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).