bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride

C55H60Cl2O2SiZr-2 — CID 175841604

About bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride

bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride (PubChem CID 175841604) has the molecular formula C55H60Cl2O2SiZr-2 and a molecular weight of 943.30 g/mol. Its IUPAC name is bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride
• PubChem CID: 175841604
• Molecular Formula: C55H60Cl2O2SiZr-2
• Molecular Weight: 943.30 g/mol
• Exact Mass: 940.28
• IUPAC Name: bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride
• SMILES: Cc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)c(C)c(C)cc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)c(C)c(C)cc3[cH-]2)o1.[Cl-].[Cl-].[Zr+2]=[Si]1CCC1
• InChI: InChI=1S/2C26H27O.C3H6Si.2ClH.Zr/c2*1-16-13-20-14-21(24-12-7-17(2)27-24)15-23(20)25(18(16)3)19-8-10-22(11-9-19)26(4,5)6;1-2-4-3-1;;;/h2*7-15H,1-6H3;1-3H2;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: WDBLRFYVLPHLFC-UHFFFAOYSA-L
• XLogP: 10.35
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.30
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride?

The IUPAC name of bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride (CID 175841604) is bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride.

What is the SMILES notation for bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride?

The canonical SMILES for bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride is Cc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)c(C)c(C)cc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)c(C)c(C)cc3[cH-]2)o1.[Cl-].[Cl-].[Zr+2]=[Si]1CCC1.

What is the InChIKey of bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride?

The InChIKey is WDBLRFYVLPHLFC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H27O.C3H6Si.2ClH.Zr/c2*1-16-13-20-14-21(24-12-7-17(2)27-24)15-23(20)25(18(16)3)19-8-10-22(11-9-19)26(4,5)6;1-2-4-3-1;;;/h2*7-15H,1-6H3;1-3H2;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride?

bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride has a molecular weight of 943.30 g/mol, XLogP of 10.35, 4 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)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 175841604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).