8-cyclopenta-1,3-dien-1-yl-2,2-dimethyl-4-phenyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride

C20H17Cl2NSiZr — CID 173184646

IUPAC8-cyclopenta-1,3-dien-1-yl-2,2-dimethyl-4-phenyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride
SMILESC[Si]1(C)C2=C(C3=CC=CC3)C=C3N=C(c4ccccc4)C1=C32.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C20H17NSi.2ClH.Zr/c1-22(2)19-15(13-8-6-7-9-13)12-16-17(19)20(22)18(21-16)14-10-4-3-5-11-14;;;/h3-8,10-12H,9H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyCBDBJHPZGHVLAO-UHFFFAOYSA-L
MW461.58 g/mol
LogP-1.33
Rot. Bonds2

About 8-cyclopenta-1,3-dien-1-yl-2,2-dimethyl-4-phenyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride

8-cyclopenta-1,3-dien-1-yl-2,2-dimethyl-4-phenyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride (PubChem CID 173184646) has the molecular formula C20H17Cl2NSiZr and a molecular weight of 461.58 g/mol. Its IUPAC name is 8-cyclopenta-1,3-dien-1-yl-2,2-dimethyl-4-phenyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride.

Molecular Properties

Compound Name8-cyclopenta-1,3-dien-1-yl-2,2-dimethyl-4-phenyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride
PubChem CID173184646
Molecular FormulaC20H17Cl2NSiZr
Molecular Weight461.58 g/mol
Exact Mass458.96
IUPAC Name8-cyclopenta-1,3-dien-1-yl-2,2-dimethyl-4-phenyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride
SMILESC[Si]1(C)C2=C(C3=CC=CC3)C=C3N=C(c4ccccc4)C1=C32.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C20H17NSi.2ClH.Zr/c1-22(2)19-15(13-8-6-7-9-13)12-16-17(19)20(22)18(21-16)14-10-4-3-5-11-14;;;/h3-8,10-12H,9H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyCBDBJHPZGHVLAO-UHFFFAOYSA-L
XLogP-1.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 5-1.33
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 8-cyclopenta-1,3-dien-1-yl-2,2-dimethyl-4-phenyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride?
The IUPAC name of 8-cyclopenta-1,3-dien-1-yl-2,2-dimethyl-4-phenyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride (CID 173184646) is 8-cyclopenta-1,3-dien-1-yl-2,2-dimethyl-4-phenyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride.
What is the SMILES notation for 8-cyclopenta-1,3-dien-1-yl-2,2-dimethyl-4-phenyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride?
The canonical SMILES for 8-cyclopenta-1,3-dien-1-yl-2,2-dimethyl-4-phenyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride is C[Si]1(C)C2=C(C3=CC=CC3)C=C3N=C(c4ccccc4)C1=C32.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 8-cyclopenta-1,3-dien-1-yl-2,2-dimethyl-4-phenyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride?
The InChIKey is CBDBJHPZGHVLAO-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H17NSi.2ClH.Zr/c1-22(2)19-15(13-8-6-7-9-13)12-16-17(19)20(22)18(21-16)14-10-4-3-5-11-14;;;/h3-8,10-12H,9H2,1-2H3;2*1H;/q;;;+2/p-2.
What are the key properties of 8-cyclopenta-1,3-dien-1-yl-2,2-dimethyl-4-phenyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride?
8-cyclopenta-1,3-dien-1-yl-2,2-dimethyl-4-phenyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride has a molecular weight of 461.58 g/mol, XLogP of -1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopenta-1,3-dien-1-yl-2,2-dimethyl-4-phenyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride is sourced from PubChem (CID 173184646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).