trimethyl-[3-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(3+);dichloride

C27H31Cl2OSiZr — CID 87936181

About trimethyl-[3-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(3+);dichloride

trimethyl-[3-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(3+);dichloride (PubChem CID 87936181) has the molecular formula C27H31Cl2OSiZr and a molecular weight of 561.76 g/mol. Its IUPAC name is trimethyl-[3-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(3+);dichloride.

Molecular Properties

• Compound Name: trimethyl-[3-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(3+);dichloride
• PubChem CID: 87936181
• Molecular Formula: C27H31Cl2OSiZr
• Molecular Weight: 561.76 g/mol
• Exact Mass: 559.06
• IUPAC Name: trimethyl-[3-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(3+);dichloride
• SMILES: CC(C)=c1ccc2c(c1C1=C(CCCO[Si](C)(C)C)C=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3]
• InChI: InChI=1S/C27H31OSi.2ClH.Zr/c1-19(2)22-15-16-25-23-13-7-6-10-21(23)18-26(25)27(22)24-14-8-11-20(24)12-9-17-28-29(3,4)5;;;/h6-8,10-11,13,15-16H,9,12,14,17H2,1-5H3;2*1H;/q-1;;;+3/p-2
• InChIKey: CTIIYUKQRCKCRD-UHFFFAOYSA-L
• XLogP: -0.47
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(3+);dichloride?

The IUPAC name of trimethyl-[3-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(3+);dichloride (CID 87936181) is trimethyl-[3-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(3+);dichloride.

What is the SMILES notation for trimethyl-[3-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(3+);dichloride?

The canonical SMILES for trimethyl-[3-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(3+);dichloride is CC(C)=c1ccc2c(c1C1=C(CCCO[Si](C)(C)C)C=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3].

What is the InChIKey of trimethyl-[3-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(3+);dichloride?

The InChIKey is CTIIYUKQRCKCRD-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H31OSi.2ClH.Zr/c1-19(2)22-15-16-25-23-13-7-6-10-21(23)18-26(25)27(22)24-14-8-11-20(24)12-9-17-28-29(3,4)5;;;/h6-8,10-11,13,15-16H,9,12,14,17H2,1-5H3;2*1H;/q-1;;;+3/p-2.

What are the key properties of trimethyl-[3-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(3+);dichloride?

trimethyl-[3-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(3+);dichloride has a molecular weight of 561.76 g/mol, XLogP of -0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[3-[2-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propoxy]silane;zirconium(3+);dichloride is sourced from PubChem (CID 87936181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).