1H-inden-1-ide;4,8,8,9-tetramethyl-3-phenyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-2(6),4,7(9)-triene;zirconium(3+);dichloride

C26H26Cl2NSiZr — CID 22178332

IUPAC1H-inden-1-ide;4,8,8,9-tetramethyl-3-phenyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-2(6),4,7(9)-triene;zirconium(3+);dichloride
SMILESCC1=C2c3cc(C)n(-c4ccccc4)c3C1[Si]2(C)C.[Cl-].[Cl-].[Zr+3].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C17H19NSi.C9H7.2ClH.Zr/c1-11-10-14-15(17-12(2)16(14)19(17,3)4)18(11)13-8-6-5-7-9-13;1-2-5-9-7-3-6-8(9)4-1;;;/h5-10,17H,1-4H3;1-7H;2*1H;/q;-1;;;+3/p-2
InChIKeyXQRPFRKIQSJPBX-UHFFFAOYSA-L
MW542.72 g/mol
LogP1.02
Rot. Bonds1

About 1H-inden-1-ide;4,8,8,9-tetramethyl-3-phenyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-2(6),4,7(9)-triene;zirconium(3+);dichloride

1H-inden-1-ide;4,8,8,9-tetramethyl-3-phenyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-2(6),4,7(9)-triene;zirconium(3+);dichloride (PubChem CID 22178332) has the molecular formula C26H26Cl2NSiZr and a molecular weight of 542.72 g/mol. Its IUPAC name is 1H-inden-1-ide;4,8,8,9-tetramethyl-3-phenyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-2(6),4,7(9)-triene;zirconium(3+);dichloride.

Molecular Properties

Compound Name1H-inden-1-ide;4,8,8,9-tetramethyl-3-phenyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-2(6),4,7(9)-triene;zirconium(3+);dichloride
PubChem CID22178332
Molecular FormulaC26H26Cl2NSiZr
Molecular Weight542.72 g/mol
Exact Mass540.03
IUPAC Name1H-inden-1-ide;4,8,8,9-tetramethyl-3-phenyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-2(6),4,7(9)-triene;zirconium(3+);dichloride
SMILESCC1=C2c3cc(C)n(-c4ccccc4)c3C1[Si]2(C)C.[Cl-].[Cl-].[Zr+3].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C17H19NSi.C9H7.2ClH.Zr/c1-11-10-14-15(17-12(2)16(14)19(17,3)4)18(11)13-8-6-5-7-9-13;1-2-5-9-7-3-6-8(9)4-1;;;/h5-10,17H,1-4H3;1-7H;2*1H;/q;-1;;;+3/p-2
InChIKeyXQRPFRKIQSJPBX-UHFFFAOYSA-L
XLogP1.02
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1H-inden-1-ide;4,8,8,9-tetramethyl-3-phenyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-2(6),4,7(9)-triene;zirconium(3+);dichloride with MolForge

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Related Compounds

1H-inden-1-ide;zirconium(4+);trichloride
CID 71421360
2-methyl-1H-inden-1-ide;8,8,9-trimethyl-4-phenyl-4-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium
CID 87996308
2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-phenyl-4-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride
CID 173072753
carbanide;1H-inden-1-ide;titanium(3+);trichloride
CID 157275442
azanide;1H-inden-1-ide;titanium(4+);dichloride
CID 175964725
CID 22311255
CID 22311255
CID 158567805
CID 158567805
dimethylphosphane;1H-inden-1-ide;zirconium(4+);trichloride
CID 157067966
CID 173020182
CID 173020182
2-propan-2-yl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-4-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2,5-triene;zirconium(3+);dichloride
CID 173072831
1H-inden-1-ide;titanium;dihydrochloride
CID 87738152
magnesium;1H-inden-1-ide;bromide
CID 12823996

Frequently Asked Questions

What is the IUPAC name of 1H-inden-1-ide;4,8,8,9-tetramethyl-3-phenyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-2(6),4,7(9)-triene;zirconium(3+);dichloride?
The IUPAC name of 1H-inden-1-ide;4,8,8,9-tetramethyl-3-phenyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-2(6),4,7(9)-triene;zirconium(3+);dichloride (CID 22178332) is 1H-inden-1-ide;4,8,8,9-tetramethyl-3-phenyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-2(6),4,7(9)-triene;zirconium(3+);dichloride.
What is the SMILES notation for 1H-inden-1-ide;4,8,8,9-tetramethyl-3-phenyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-2(6),4,7(9)-triene;zirconium(3+);dichloride?
The canonical SMILES for 1H-inden-1-ide;4,8,8,9-tetramethyl-3-phenyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-2(6),4,7(9)-triene;zirconium(3+);dichloride is CC1=C2c3cc(C)n(-c4ccccc4)c3C1[Si]2(C)C.[Cl-].[Cl-].[Zr+3].c1ccc2[cH-]ccc2c1.
What is the InChIKey of 1H-inden-1-ide;4,8,8,9-tetramethyl-3-phenyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-2(6),4,7(9)-triene;zirconium(3+);dichloride?
The InChIKey is XQRPFRKIQSJPBX-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H19NSi.C9H7.2ClH.Zr/c1-11-10-14-15(17-12(2)16(14)19(17,3)4)18(11)13-8-6-5-7-9-13;1-2-5-9-7-3-6-8(9)4-1;;;/h5-10,17H,1-4H3;1-7H;2*1H;/q;-1;;;+3/p-2.
What are the key properties of 1H-inden-1-ide;4,8,8,9-tetramethyl-3-phenyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-2(6),4,7(9)-triene;zirconium(3+);dichloride?
1H-inden-1-ide;4,8,8,9-tetramethyl-3-phenyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-2(6),4,7(9)-triene;zirconium(3+);dichloride has a molecular weight of 542.72 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-inden-1-ide;4,8,8,9-tetramethyl-3-phenyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-2(6),4,7(9)-triene;zirconium(3+);dichloride is sourced from PubChem (CID 22178332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).