benzyl-(3-cyclopenta-1,3-dien-1-yl-2-methyl-5H-cyclopenta[b]pyrrol-4-ylidene)silane;zirconium(2+);dichloride

C20H19Cl2NSiZr — CID 173184540

IUPACbenzyl-(3-cyclopenta-1,3-dien-1-yl-2-methyl-5H-cyclopenta[b]pyrrol-4-ylidene)silane;zirconium(2+);dichloride
SMILESCC1=NC2=CCC(=[SiH]Cc3ccccc3)C2=C1C1=CC=CC1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C20H19NSi.2ClH.Zr/c1-14-19(16-9-5-6-10-16)20-17(21-14)11-12-18(20)22-13-15-7-3-2-4-8-15;;;/h2-9,11,22H,10,12-13H2,1H3;2*1H;/q;;;+2/p-2
InChIKeySWEZLLCACKLGRI-UHFFFAOYSA-L
MW463.60 g/mol
LogP-2.25
Rot. Bonds3

About benzyl-(3-cyclopenta-1,3-dien-1-yl-2-methyl-5H-cyclopenta[b]pyrrol-4-ylidene)silane;zirconium(2+);dichloride

benzyl-(3-cyclopenta-1,3-dien-1-yl-2-methyl-5H-cyclopenta[b]pyrrol-4-ylidene)silane;zirconium(2+);dichloride (PubChem CID 173184540) has the molecular formula C20H19Cl2NSiZr and a molecular weight of 463.60 g/mol. Its IUPAC name is benzyl-(3-cyclopenta-1,3-dien-1-yl-2-methyl-5H-cyclopenta[b]pyrrol-4-ylidene)silane;zirconium(2+);dichloride.

Molecular Properties

Compound Namebenzyl-(3-cyclopenta-1,3-dien-1-yl-2-methyl-5H-cyclopenta[b]pyrrol-4-ylidene)silane;zirconium(2+);dichloride
PubChem CID173184540
Molecular FormulaC20H19Cl2NSiZr
Molecular Weight463.60 g/mol
Exact Mass460.97
IUPAC Namebenzyl-(3-cyclopenta-1,3-dien-1-yl-2-methyl-5H-cyclopenta[b]pyrrol-4-ylidene)silane;zirconium(2+);dichloride
SMILESCC1=NC2=CCC(=[SiH]Cc3ccccc3)C2=C1C1=CC=CC1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C20H19NSi.2ClH.Zr/c1-14-19(16-9-5-6-10-16)20-17(21-14)11-12-18(20)22-13-15-7-3-2-4-8-15;;;/h2-9,11,22H,10,12-13H2,1H3;2*1H;/q;;;+2/p-2
InChIKeySWEZLLCACKLGRI-UHFFFAOYSA-L
XLogP-2.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 5-2.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-(3-cyclopenta-1,3-dien-1-yl-2-methyl-5H-cyclopenta[b]pyrrol-4-ylidene)silane;zirconium(2+);dichloride?
The IUPAC name of benzyl-(3-cyclopenta-1,3-dien-1-yl-2-methyl-5H-cyclopenta[b]pyrrol-4-ylidene)silane;zirconium(2+);dichloride (CID 173184540) is benzyl-(3-cyclopenta-1,3-dien-1-yl-2-methyl-5H-cyclopenta[b]pyrrol-4-ylidene)silane;zirconium(2+);dichloride.
What is the SMILES notation for benzyl-(3-cyclopenta-1,3-dien-1-yl-2-methyl-5H-cyclopenta[b]pyrrol-4-ylidene)silane;zirconium(2+);dichloride?
The canonical SMILES for benzyl-(3-cyclopenta-1,3-dien-1-yl-2-methyl-5H-cyclopenta[b]pyrrol-4-ylidene)silane;zirconium(2+);dichloride is CC1=NC2=CCC(=[SiH]Cc3ccccc3)C2=C1C1=CC=CC1.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of benzyl-(3-cyclopenta-1,3-dien-1-yl-2-methyl-5H-cyclopenta[b]pyrrol-4-ylidene)silane;zirconium(2+);dichloride?
The InChIKey is SWEZLLCACKLGRI-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H19NSi.2ClH.Zr/c1-14-19(16-9-5-6-10-16)20-17(21-14)11-12-18(20)22-13-15-7-3-2-4-8-15;;;/h2-9,11,22H,10,12-13H2,1H3;2*1H;/q;;;+2/p-2.
What are the key properties of benzyl-(3-cyclopenta-1,3-dien-1-yl-2-methyl-5H-cyclopenta[b]pyrrol-4-ylidene)silane;zirconium(2+);dichloride?
benzyl-(3-cyclopenta-1,3-dien-1-yl-2-methyl-5H-cyclopenta[b]pyrrol-4-ylidene)silane;zirconium(2+);dichloride has a molecular weight of 463.60 g/mol, XLogP of -2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(3-cyclopenta-1,3-dien-1-yl-2-methyl-5H-cyclopenta[b]pyrrol-4-ylidene)silane;zirconium(2+);dichloride is sourced from PubChem (CID 173184540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).