bis(4-chlorophenyl)silylidene-dichlorozirconium;bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide)

C40H42Cl4SiZr-2 — CID 87216486

IUPACbis(4-chlorophenyl)silylidene-dichlorozirconium;bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide)
SMILESCc1cc2c(C(C)C)ccc(C)c2[cH-]1.Cc1cc2c(C(C)C)ccc(C)c2[cH-]1.Clc1ccc([Si](c2ccc(Cl)cc2)=[Zr](Cl)Cl)cc1
InChIInChI=1S/2C14H17.C12H8Cl2Si.2ClH.Zr/c2*1-9(2)12-6-5-11(4)13-7-10(3)8-14(12)13;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;;;/h2*5-9H,1-4H3;1-8H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyRCRRPVDUMCKAHE-UHFFFAOYSA-L
MW783.90 g/mol
LogP12.62
Rot. Bonds4

About bis(4-chlorophenyl)silylidene-dichlorozirconium;bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide)

bis(4-chlorophenyl)silylidene-dichlorozirconium;bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide) (PubChem CID 87216486) has the molecular formula C40H42Cl4SiZr-2 and a molecular weight of 783.90 g/mol. Its IUPAC name is bis(4-chlorophenyl)silylidene-dichlorozirconium;bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide).

Molecular Properties

Compound Namebis(4-chlorophenyl)silylidene-dichlorozirconium;bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide)
PubChem CID87216486
Molecular FormulaC40H42Cl4SiZr-2
Molecular Weight783.90 g/mol
Exact Mass780.09
IUPAC Namebis(4-chlorophenyl)silylidene-dichlorozirconium;bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide)
SMILESCc1cc2c(C(C)C)ccc(C)c2[cH-]1.Cc1cc2c(C(C)C)ccc(C)c2[cH-]1.Clc1ccc([Si](c2ccc(Cl)cc2)=[Zr](Cl)Cl)cc1
InChIInChI=1S/2C14H17.C12H8Cl2Si.2ClH.Zr/c2*1-9(2)12-6-5-11(4)13-7-10(3)8-14(12)13;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;;;/h2*5-9H,1-4H3;1-8H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyRCRRPVDUMCKAHE-UHFFFAOYSA-L
XLogP12.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.90
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 bis(4-chlorophenyl)silylidene-dichlorozirconium;bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide)?
The IUPAC name of bis(4-chlorophenyl)silylidene-dichlorozirconium;bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide) (CID 87216486) is bis(4-chlorophenyl)silylidene-dichlorozirconium;bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide).
What is the SMILES notation for bis(4-chlorophenyl)silylidene-dichlorozirconium;bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide)?
The canonical SMILES for bis(4-chlorophenyl)silylidene-dichlorozirconium;bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide) is Cc1cc2c(C(C)C)ccc(C)c2[cH-]1.Cc1cc2c(C(C)C)ccc(C)c2[cH-]1.Clc1ccc([Si](c2ccc(Cl)cc2)=[Zr](Cl)Cl)cc1.
What is the InChIKey of bis(4-chlorophenyl)silylidene-dichlorozirconium;bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide)?
The InChIKey is RCRRPVDUMCKAHE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H17.C12H8Cl2Si.2ClH.Zr/c2*1-9(2)12-6-5-11(4)13-7-10(3)8-14(12)13;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;;;/h2*5-9H,1-4H3;1-8H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(4-chlorophenyl)silylidene-dichlorozirconium;bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide)?
bis(4-chlorophenyl)silylidene-dichlorozirconium;bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide) has a molecular weight of 783.90 g/mol, XLogP of 12.62, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorophenyl)silylidene-dichlorozirconium;bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide) is sourced from PubChem (CID 87216486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).