dichloro(dimethylsilylidene)zirconium;bis(2-(5-ethyl-6-methyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran)

C48H48Cl2O2SiZr-2 — CID 154439982

IUPACdichloro(dimethylsilylidene)zirconium;bis(2-(5-ethyl-6-methyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran)
SMILESCCc1c(C)cc2[cH-]c(-c3ccc(C)o3)cc2c1-c1ccccc1.CCc1c(C)cc2[cH-]c(-c3ccc(C)o3)cc2c1-c1ccccc1.C[Si](C)=[Zr](Cl)Cl
InChIInChI=1S/2C23H21O.C2H6Si.2ClH.Zr/c2*1-4-20-15(2)12-18-13-19(22-11-10-16(3)24-22)14-21(18)23(20)17-8-6-5-7-9-17;1-3-2;;;/h2*5-14H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyKCHRHQHMBWKOHG-UHFFFAOYSA-L
MW847.13 g/mol
LogP15.49
Rot. Bonds6

About dichloro(dimethylsilylidene)zirconium;bis(2-(5-ethyl-6-methyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran)

dichloro(dimethylsilylidene)zirconium;bis(2-(5-ethyl-6-methyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran) (PubChem CID 154439982) has the molecular formula C48H48Cl2O2SiZr-2 and a molecular weight of 847.13 g/mol. Its IUPAC name is dichloro(dimethylsilylidene)zirconium;bis(2-(5-ethyl-6-methyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran).

Molecular Properties

Compound Namedichloro(dimethylsilylidene)zirconium;bis(2-(5-ethyl-6-methyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran)
PubChem CID154439982
Molecular FormulaC48H48Cl2O2SiZr-2
Molecular Weight847.13 g/mol
Exact Mass844.19
IUPAC Namedichloro(dimethylsilylidene)zirconium;bis(2-(5-ethyl-6-methyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran)
SMILESCCc1c(C)cc2[cH-]c(-c3ccc(C)o3)cc2c1-c1ccccc1.CCc1c(C)cc2[cH-]c(-c3ccc(C)o3)cc2c1-c1ccccc1.C[Si](C)=[Zr](Cl)Cl
InChIInChI=1S/2C23H21O.C2H6Si.2ClH.Zr/c2*1-4-20-15(2)12-18-13-19(22-11-10-16(3)24-22)14-21(18)23(20)17-8-6-5-7-9-17;1-3-2;;;/h2*5-14H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyKCHRHQHMBWKOHG-UHFFFAOYSA-L
XLogP15.49
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.13
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichloro(dimethylsilylidene)zirconium;bis(2-(5-ethyl-6-methyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran)?
The IUPAC name of dichloro(dimethylsilylidene)zirconium;bis(2-(5-ethyl-6-methyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran) (CID 154439982) is dichloro(dimethylsilylidene)zirconium;bis(2-(5-ethyl-6-methyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran).
What is the SMILES notation for dichloro(dimethylsilylidene)zirconium;bis(2-(5-ethyl-6-methyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran)?
The canonical SMILES for dichloro(dimethylsilylidene)zirconium;bis(2-(5-ethyl-6-methyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran) is CCc1c(C)cc2[cH-]c(-c3ccc(C)o3)cc2c1-c1ccccc1.CCc1c(C)cc2[cH-]c(-c3ccc(C)o3)cc2c1-c1ccccc1.C[Si](C)=[Zr](Cl)Cl.
What is the InChIKey of dichloro(dimethylsilylidene)zirconium;bis(2-(5-ethyl-6-methyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran)?
The InChIKey is KCHRHQHMBWKOHG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H21O.C2H6Si.2ClH.Zr/c2*1-4-20-15(2)12-18-13-19(22-11-10-16(3)24-22)14-21(18)23(20)17-8-6-5-7-9-17;1-3-2;;;/h2*5-14H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dichloro(dimethylsilylidene)zirconium;bis(2-(5-ethyl-6-methyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran)?
dichloro(dimethylsilylidene)zirconium;bis(2-(5-ethyl-6-methyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran) has a molecular weight of 847.13 g/mol, XLogP of 15.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro(dimethylsilylidene)zirconium;bis(2-(5-ethyl-6-methyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran) is sourced from PubChem (CID 154439982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).