2-methyl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium

C24H23SSiZr- — CID 87996343

IUPAC2-methyl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium
SMILESCC1=C2c3sccc3C1[Si]2(C)C.Cc1cc2c(ccc3ccccc32)[cH-]1.[Zr]
InChIInChI=1S/C14H11.C10H12SSi.Zr/c1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;1-6-9-7-4-5-11-8(7)10(6)12(9,2)3;/h2-9H,1H3;4-5,9H,1-3H3;/q-1;;
InChIKeyJBZPVWYXOBFKQT-UHFFFAOYSA-N
MW462.83 g/mol
LogP7.44
Rot. Bonds

About 2-methyl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium

2-methyl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium (PubChem CID 87996343) has the molecular formula C24H23SSiZr- and a molecular weight of 462.83 g/mol. Its IUPAC name is 2-methyl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium.

Molecular Properties

Compound Name2-methyl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium
PubChem CID87996343
Molecular FormulaC24H23SSiZr-
Molecular Weight462.83 g/mol
Exact Mass461.03
IUPAC Name2-methyl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium
SMILESCC1=C2c3sccc3C1[Si]2(C)C.Cc1cc2c(ccc3ccccc32)[cH-]1.[Zr]
InChIInChI=1S/C14H11.C10H12SSi.Zr/c1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;1-6-9-7-4-5-11-8(7)10(6)12(9,2)3;/h2-9H,1H3;4-5,9H,1-3H3;/q-1;;
InChIKeyJBZPVWYXOBFKQT-UHFFFAOYSA-N
XLogP7.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.83
LogP ≤ 57.44
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-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium?
The IUPAC name of 2-methyl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium (CID 87996343) is 2-methyl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium.
What is the SMILES notation for 2-methyl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium?
The canonical SMILES for 2-methyl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium is CC1=C2c3sccc3C1[Si]2(C)C.Cc1cc2c(ccc3ccccc32)[cH-]1.[Zr].
What is the InChIKey of 2-methyl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium?
The InChIKey is JBZPVWYXOBFKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11.C10H12SSi.Zr/c1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;1-6-9-7-4-5-11-8(7)10(6)12(9,2)3;/h2-9H,1H3;4-5,9H,1-3H3;/q-1;;.
What are the key properties of 2-methyl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium?
2-methyl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium has a molecular weight of 462.83 g/mol, XLogP of 7.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3H-cyclopenta[a]naphthalen-3-ide;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium is sourced from PubChem (CID 87996343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).