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

C25H25OSiZr- — CID 87996057

IUPAC2-methyl-3H-cyclopenta[a]naphthalen-3-ide;4,8,8,9-tetramethyl-3-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium
SMILESCC1=C2c3oc(C)cc3C1[Si]2(C)C.Cc1cc2c(ccc3ccccc32)[cH-]1.[Zr]
InChIInChI=1S/C14H11.C11H14OSi.Zr/c1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;1-6-5-8-9(12-6)11-7(2)10(8)13(11,3)4;/h2-9H,1H3;5,10H,1-4H3;/q-1;;
InChIKeyNQNDZFPFCCVSRI-UHFFFAOYSA-N
MW460.78 g/mol
LogP7.28
Rot. Bonds

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

2-methyl-3H-cyclopenta[a]naphthalen-3-ide;4,8,8,9-tetramethyl-3-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium (PubChem CID 87996057) has the molecular formula C25H25OSiZr- and a molecular weight of 460.78 g/mol. Its IUPAC name is 2-methyl-3H-cyclopenta[a]naphthalen-3-ide;4,8,8,9-tetramethyl-3-oxa-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;4,8,8,9-tetramethyl-3-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium
PubChem CID87996057
Molecular FormulaC25H25OSiZr-
Molecular Weight460.78 g/mol
Exact Mass459.07
IUPAC Name2-methyl-3H-cyclopenta[a]naphthalen-3-ide;4,8,8,9-tetramethyl-3-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium
SMILESCC1=C2c3oc(C)cc3C1[Si]2(C)C.Cc1cc2c(ccc3ccccc32)[cH-]1.[Zr]
InChIInChI=1S/C14H11.C11H14OSi.Zr/c1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;1-6-5-8-9(12-6)11-7(2)10(8)13(11,3)4;/h2-9H,1H3;5,10H,1-4H3;/q-1;;
InChIKeyNQNDZFPFCCVSRI-UHFFFAOYSA-N
XLogP7.28
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.78
LogP ≤ 57.28
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;4,8,8,9-tetramethyl-3-oxa-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;4,8,8,9-tetramethyl-3-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium (CID 87996057) is 2-methyl-3H-cyclopenta[a]naphthalen-3-ide;4,8,8,9-tetramethyl-3-oxa-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;4,8,8,9-tetramethyl-3-oxa-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;4,8,8,9-tetramethyl-3-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium is CC1=C2c3oc(C)cc3C1[Si]2(C)C.Cc1cc2c(ccc3ccccc32)[cH-]1.[Zr].
What is the InChIKey of 2-methyl-3H-cyclopenta[a]naphthalen-3-ide;4,8,8,9-tetramethyl-3-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium?
The InChIKey is NQNDZFPFCCVSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11.C11H14OSi.Zr/c1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;1-6-5-8-9(12-6)11-7(2)10(8)13(11,3)4;/h2-9H,1H3;5,10H,1-4H3;/q-1;;.
What are the key properties of 2-methyl-3H-cyclopenta[a]naphthalen-3-ide;4,8,8,9-tetramethyl-3-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium?
2-methyl-3H-cyclopenta[a]naphthalen-3-ide;4,8,8,9-tetramethyl-3-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium has a molecular weight of 460.78 g/mol, XLogP of 7.28, 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;4,8,8,9-tetramethyl-3-oxa-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium is sourced from PubChem (CID 87996057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).