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

C20H19Cl2NSiZr — CID 173184648

IUPAC(3-cyclopenta-1,3-dien-1-yl-2-phenyl-5H-cyclopenta[b]pyrrol-4-ylidene)-dimethylsilane;zirconium(2+);dichloride
SMILESC[Si](C)=C1CC=C2N=C(c3ccccc3)C(C3=CC=CC3)=C21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C20H19NSi.2ClH.Zr/c1-22(2)17-13-12-16-19(17)18(14-8-6-7-9-14)20(21-16)15-10-4-3-5-11-15;;;/h3-8,10-12H,9,13H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyRLRRUFVBNYMXOU-UHFFFAOYSA-L
MW463.60 g/mol
LogP-1.53
Rot. Bonds2

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

(3-cyclopenta-1,3-dien-1-yl-2-phenyl-5H-cyclopenta[b]pyrrol-4-ylidene)-dimethylsilane;zirconium(2+);dichloride (PubChem CID 173184648) has the molecular formula C20H19Cl2NSiZr and a molecular weight of 463.60 g/mol. Its IUPAC name is (3-cyclopenta-1,3-dien-1-yl-2-phenyl-5H-cyclopenta[b]pyrrol-4-ylidene)-dimethylsilane;zirconium(2+);dichloride.

Molecular Properties

Compound Name(3-cyclopenta-1,3-dien-1-yl-2-phenyl-5H-cyclopenta[b]pyrrol-4-ylidene)-dimethylsilane;zirconium(2+);dichloride
PubChem CID173184648
Molecular FormulaC20H19Cl2NSiZr
Molecular Weight463.60 g/mol
Exact Mass460.97
IUPAC Name(3-cyclopenta-1,3-dien-1-yl-2-phenyl-5H-cyclopenta[b]pyrrol-4-ylidene)-dimethylsilane;zirconium(2+);dichloride
SMILESC[Si](C)=C1CC=C2N=C(c3ccccc3)C(C3=CC=CC3)=C21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C20H19NSi.2ClH.Zr/c1-22(2)17-13-12-16-19(17)18(14-8-6-7-9-14)20(21-16)15-10-4-3-5-11-15;;;/h3-8,10-12H,9,13H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyRLRRUFVBNYMXOU-UHFFFAOYSA-L
XLogP-1.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 5-1.53
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 (3-cyclopenta-1,3-dien-1-yl-2-phenyl-5H-cyclopenta[b]pyrrol-4-ylidene)-dimethylsilane;zirconium(2+);dichloride?
The IUPAC name of (3-cyclopenta-1,3-dien-1-yl-2-phenyl-5H-cyclopenta[b]pyrrol-4-ylidene)-dimethylsilane;zirconium(2+);dichloride (CID 173184648) is (3-cyclopenta-1,3-dien-1-yl-2-phenyl-5H-cyclopenta[b]pyrrol-4-ylidene)-dimethylsilane;zirconium(2+);dichloride.
What is the SMILES notation for (3-cyclopenta-1,3-dien-1-yl-2-phenyl-5H-cyclopenta[b]pyrrol-4-ylidene)-dimethylsilane;zirconium(2+);dichloride?
The canonical SMILES for (3-cyclopenta-1,3-dien-1-yl-2-phenyl-5H-cyclopenta[b]pyrrol-4-ylidene)-dimethylsilane;zirconium(2+);dichloride is C[Si](C)=C1CC=C2N=C(c3ccccc3)C(C3=CC=CC3)=C21.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of (3-cyclopenta-1,3-dien-1-yl-2-phenyl-5H-cyclopenta[b]pyrrol-4-ylidene)-dimethylsilane;zirconium(2+);dichloride?
The InChIKey is RLRRUFVBNYMXOU-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H19NSi.2ClH.Zr/c1-22(2)17-13-12-16-19(17)18(14-8-6-7-9-14)20(21-16)15-10-4-3-5-11-15;;;/h3-8,10-12H,9,13H2,1-2H3;2*1H;/q;;;+2/p-2.
What are the key properties of (3-cyclopenta-1,3-dien-1-yl-2-phenyl-5H-cyclopenta[b]pyrrol-4-ylidene)-dimethylsilane;zirconium(2+);dichloride?
(3-cyclopenta-1,3-dien-1-yl-2-phenyl-5H-cyclopenta[b]pyrrol-4-ylidene)-dimethylsilane;zirconium(2+);dichloride has a molecular weight of 463.60 g/mol, XLogP of -1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopenta-1,3-dien-1-yl-2-phenyl-5H-cyclopenta[b]pyrrol-4-ylidene)-dimethylsilane;zirconium(2+);dichloride is sourced from PubChem (CID 173184648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).