bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride

C52H54Cl2O2Ti — CID 18420692

About bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride

bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride (PubChem CID 18420692) has the molecular formula C52H54Cl2O2Ti and a molecular weight of 829.77 g/mol. Its IUPAC name is bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride.

Molecular Properties

• Compound Name: bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride
• PubChem CID: 18420692
• Molecular Formula: C52H54Cl2O2Ti
• Molecular Weight: 829.77 g/mol
• Exact Mass: 828.30
• IUPAC Name: bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride
• SMILES: CCCc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)o1.CCCc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)o1.[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/2C26H27O.2ClH.Ti/c2*1-5-7-22-14-15-25(27-22)20-16-19-8-6-9-23(24(19)17-20)18-10-12-21(13-11-18)26(2,3)4;;;/h2*6,8-17H,5,7H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: XVJWYQFGSJGCOE-UHFFFAOYSA-L
• XLogP: 9.48
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.77
LogP ≤ 5	9.48
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(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride?

The IUPAC name of bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride (CID 18420692) is bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride.

What is the SMILES notation for bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride?

The canonical SMILES for bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride is CCCc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)o1.CCCc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)o1.[Cl-].[Cl-].[Ti+4].

What is the InChIKey of bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride?

The InChIKey is XVJWYQFGSJGCOE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H27O.2ClH.Ti/c2*1-5-7-22-14-15-25(27-22)20-16-19-8-6-9-23(24(19)17-20)18-10-12-21(13-11-18)26(2,3)4;;;/h2*6,8-17H,5,7H2,1-4H3;2*1H;/q2*-1;;;+4/p-2.

What are the key properties of bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride?

bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride has a molecular weight of 829.77 g/mol, XLogP of 9.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride is sourced from PubChem (CID 18420692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).