Bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide

C₃₀H₃₆O₂Ti — CID 161081169

About Bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide

Bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide (PubChem CID 161081169) has the molecular formula C₃₀H₃₆O₂Ti and a molecular weight of 476.48 g/mol. Its IUPAC name is bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide.

Molecular Properties

• Compound Name: Bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide
• PubChem CID: 161081169
• Molecular Formula: C₃₀H₃₆O₂Ti
• Molecular Weight: 476.48 g/mol
• Exact Mass: 476.22
• IUPAC Name: bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide
• SMILES: CCCC[c-]1cccc1.CCCC[c-]1cccc1.[O-]c1ccccc1.[O-]c1ccccc1.[Ti+4]
• InChI: InChI=1S/2C9H13.2C6H6O.Ti/c2*1-2-3-6-9-7-4-5-8-9;2*7-6-4-2-1-3-5-6;/h2*4-5,7-8H,2-3,6H2,1H3;2*1-5,7H;/q2*-1;;;+4/p-2
• InChIKey: UFXVTLLQIWJKHT-UHFFFAOYSA-L
• XLogP: 7.01
• TPSA: 46.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.48
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide?

The IUPAC name of Bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide (CID 161081169) is bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide.

What is the SMILES notation for Bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide?

The canonical SMILES for Bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide is CCCC[c-]1cccc1.CCCC[c-]1cccc1.[O-]c1ccccc1.[O-]c1ccccc1.[Ti+4].

What is the InChIKey of Bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide?

The InChIKey is UFXVTLLQIWJKHT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13.2C6H6O.Ti/c2*1-2-3-6-9-7-4-5-8-9;2*7-6-4-2-1-3-5-6;/h2*4-5,7-8H,2-3,6H2,1H3;2*1-5,7H;/q2*-1;;;+4/p-2.

What are the key properties of Bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide?

Bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide has a molecular weight of 476.48 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide is sourced from PubChem (CID 161081169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161081169 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.