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

C20H17Cl2NSiZr — CID 173184538

IUPAC2-benzyl-8-cyclopenta-1,3-dien-1-yl-4-methyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride
SMILESCC1=NC2=CC(C3=CC=CC3)=C3C2=C1[SiH]3Cc1ccccc1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C20H17NSi.2ClH.Zr/c1-13-19-18-17(21-13)11-16(15-9-5-6-10-15)20(18)22(19)12-14-7-3-2-4-8-14;;;/h2-9,11,22H,10,12H2,1H3;2*1H;/q;;;+2/p-2
InChIKeyBENSOYVCBXPSNN-UHFFFAOYSA-L
MW461.58 g/mol
LogP-2.06
Rot. Bonds3

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

2-benzyl-8-cyclopenta-1,3-dien-1-yl-4-methyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride (PubChem CID 173184538) has the molecular formula C20H17Cl2NSiZr and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-benzyl-8-cyclopenta-1,3-dien-1-yl-4-methyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride.

Molecular Properties

Compound Name2-benzyl-8-cyclopenta-1,3-dien-1-yl-4-methyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride
PubChem CID173184538
Molecular FormulaC20H17Cl2NSiZr
Molecular Weight461.58 g/mol
Exact Mass458.96
IUPAC Name2-benzyl-8-cyclopenta-1,3-dien-1-yl-4-methyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride
SMILESCC1=NC2=CC(C3=CC=CC3)=C3C2=C1[SiH]3Cc1ccccc1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C20H17NSi.2ClH.Zr/c1-13-19-18-17(21-13)11-16(15-9-5-6-10-15)20(18)22(19)12-14-7-3-2-4-8-14;;;/h2-9,11,22H,10,12H2,1H3;2*1H;/q;;;+2/p-2
InChIKeyBENSOYVCBXPSNN-UHFFFAOYSA-L
XLogP-2.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 5-2.06
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 2-benzyl-8-cyclopenta-1,3-dien-1-yl-4-methyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride?
The IUPAC name of 2-benzyl-8-cyclopenta-1,3-dien-1-yl-4-methyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride (CID 173184538) is 2-benzyl-8-cyclopenta-1,3-dien-1-yl-4-methyl-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 2-benzyl-8-cyclopenta-1,3-dien-1-yl-4-methyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride?
The canonical SMILES for 2-benzyl-8-cyclopenta-1,3-dien-1-yl-4-methyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride is CC1=NC2=CC(C3=CC=CC3)=C3C2=C1[SiH]3Cc1ccccc1.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 2-benzyl-8-cyclopenta-1,3-dien-1-yl-4-methyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride?
The InChIKey is BENSOYVCBXPSNN-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H17NSi.2ClH.Zr/c1-13-19-18-17(21-13)11-16(15-9-5-6-10-15)20(18)22(19)12-14-7-3-2-4-8-14;;;/h2-9,11,22H,10,12H2,1H3;2*1H;/q;;;+2/p-2.
What are the key properties of 2-benzyl-8-cyclopenta-1,3-dien-1-yl-4-methyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(2+);dichloride?
2-benzyl-8-cyclopenta-1,3-dien-1-yl-4-methyl-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 -2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-cyclopenta-1,3-dien-1-yl-4-methyl-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 173184538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).