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

C26H26NSiZr- — CID 87996308

IUPAC2-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
SMILESCC1=C2c3cn(-c4ccccc4)cc3C1[Si]2(C)C.Cc1cc2ccccc2[cH-]1.[Zr]
InChIInChI=1S/C16H17NSi.C10H9.Zr/c1-11-15-13-9-17(12-7-5-4-6-8-12)10-14(13)16(11)18(15,2)3;1-8-6-9-4-2-3-5-10(9)7-8;/h4-10,15H,1-3H3;2-7H,1H3;/q;-1;
InChIKeySHHUPJXIVWZCAB-UHFFFAOYSA-N
MW471.81 g/mol
LogP7.01
Rot. Bonds1

About 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

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 (PubChem CID 87996308) has the molecular formula C26H26NSiZr- and a molecular weight of 471.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID87996308
Molecular FormulaC26H26NSiZr-
Molecular Weight471.81 g/mol
Exact Mass470.09
IUPAC Name2-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
SMILESCC1=C2c3cn(-c4ccccc4)cc3C1[Si]2(C)C.Cc1cc2ccccc2[cH-]1.[Zr]
InChIInChI=1S/C16H17NSi.C10H9.Zr/c1-11-15-13-9-17(12-7-5-4-6-8-12)10-14(13)16(11)18(15,2)3;1-8-6-9-4-2-3-5-10(9)7-8;/h4-10,15H,1-3H3;2-7H,1H3;/q;-1;
InChIKeySHHUPJXIVWZCAB-UHFFFAOYSA-N
XLogP7.01
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.81
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C2c3cn(-c4ccccc4)cc3C1[Si]2(C)C.Cc1cc2ccccc2[cH-]1.[Zr].
What is the InChIKey of 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?
The InChIKey is SHHUPJXIVWZCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NSi.C10H9.Zr/c1-11-15-13-9-17(12-7-5-4-6-8-12)10-14(13)16(11)18(15,2)3;1-8-6-9-4-2-3-5-10(9)7-8;/h4-10,15H,1-3H3;2-7H,1H3;/q;-1;.
What are the key properties of 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?
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 has a molecular weight of 471.81 g/mol, XLogP of 7.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87996308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).