4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride

C49H58Cl2OSiZr — CID 18622613

About 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride

4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride (PubChem CID 18622613) has the molecular formula C49H58Cl2OSiZr and a molecular weight of 853.22 g/mol. Its IUPAC name is 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride.

Molecular Properties

• Compound Name: 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride
• PubChem CID: 18622613
• Molecular Formula: C49H58Cl2OSiZr
• Molecular Weight: 853.22 g/mol
• Exact Mass: 850.27
• IUPAC Name: 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride
• SMILES: CC(CCCO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(C1C2C=CC=CC2C2CCCCC21)C1C2C=CC=CC2C2CCCCC21.[Cl-].[Cl-].[Zr+2]
• InChI: InChI=1S/C49H58OSi.2ClH.Zr/c1-49(47-43-30-15-11-26-39(43)40-27-12-16-31-44(40)47,48-45-32-17-13-28-41(45)42-29-14-18-33-46(42)48)34-19-35-50-51(36-20-5-2-6-21-36,37-22-7-3-8-23-37)38-24-9-4-10-25-38;;;/h2-11,13,15,17,20-26,28,30,32,39-48H,12,14,16,18-19,27,29,31,33-35H2,1H3;2*1H;/q;;;+2/p-2
• InChIKey: QBYRAZVGMKAVQD-UHFFFAOYSA-L
• XLogP: 4.05
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	853.22
LogP ≤ 5	4.05
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride?

The IUPAC name of 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride (CID 18622613) is 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride.

What is the SMILES notation for 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride?

The canonical SMILES for 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride is CC(CCCO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(C1C2C=CC=CC2C2CCCCC21)C1C2C=CC=CC2C2CCCCC21.[Cl-].[Cl-].[Zr+2].

What is the InChIKey of 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride?

The InChIKey is QBYRAZVGMKAVQD-UHFFFAOYSA-L. The full InChI is InChI=1S/C49H58OSi.2ClH.Zr/c1-49(47-43-30-15-11-26-39(43)40-27-12-16-31-44(40)47,48-45-32-17-13-28-41(45)42-29-14-18-33-46(42)48)34-19-35-50-51(36-20-5-2-6-21-36,37-22-7-3-8-23-37)38-24-9-4-10-25-38;;;/h2-11,13,15,17,20-26,28,30,32,39-48H,12,14,16,18-19,27,29,31,33-35H2,1H3;2*1H;/q;;;+2/p-2.

What are the key properties of 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride?

4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride has a molecular weight of 853.22 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride is sourced from PubChem (CID 18622613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).