1-[2-(2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-ide;carbanide;zirconium(3+)

C21H27Zr — CID 59039635

IUPAC1-[2-(2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-ide;carbanide;zirconium(3+)
SMILESC1=CC2C[CH-]C(CCC3[CH-]CC4C=CC=CC43)C2C=C1.[CH3-].[Zr+3]
InChIInChI=1S/C20H24.CH3.Zr/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;;/h1-8,11-12,15-20H,9-10,13-14H2;1H3;/q-2;-1;+3
InChIKeyPDEPMHBCXICEHJ-UHFFFAOYSA-N
MW370.67 g/mol
LogP5.38
Rot. Bonds3

About 1-[2-(2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-ide;carbanide;zirconium(3+)

1-[2-(2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-ide;carbanide;zirconium(3+) (PubChem CID 59039635) has the molecular formula C21H27Zr and a molecular weight of 370.67 g/mol. Its IUPAC name is 1-[2-(2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-ide;carbanide;zirconium(3+).

Molecular Properties

Compound Name1-[2-(2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-ide;carbanide;zirconium(3+)
PubChem CID59039635
Molecular FormulaC21H27Zr
Molecular Weight370.67 g/mol
Exact Mass369.12
IUPAC Name1-[2-(2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-ide;carbanide;zirconium(3+)
SMILESC1=CC2C[CH-]C(CCC3[CH-]CC4C=CC=CC43)C2C=C1.[CH3-].[Zr+3]
InChIInChI=1S/C20H24.CH3.Zr/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;;/h1-8,11-12,15-20H,9-10,13-14H2;1H3;/q-2;-1;+3
InChIKeyPDEPMHBCXICEHJ-UHFFFAOYSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.67
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-ide;carbanide;zirconium(3+)?
The IUPAC name of 1-[2-(2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-ide;carbanide;zirconium(3+) (CID 59039635) is 1-[2-(2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-ide;carbanide;zirconium(3+).
What is the SMILES notation for 1-[2-(2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-ide;carbanide;zirconium(3+)?
The canonical SMILES for 1-[2-(2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-ide;carbanide;zirconium(3+) is C1=CC2C[CH-]C(CCC3[CH-]CC4C=CC=CC43)C2C=C1.[CH3-].[Zr+3].
What is the InChIKey of 1-[2-(2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-ide;carbanide;zirconium(3+)?
The InChIKey is PDEPMHBCXICEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24.CH3.Zr/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;;/h1-8,11-12,15-20H,9-10,13-14H2;1H3;/q-2;-1;+3.
What are the key properties of 1-[2-(2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-ide;carbanide;zirconium(3+)?
1-[2-(2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-ide;carbanide;zirconium(3+) has a molecular weight of 370.67 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-inden-2-ide;carbanide;zirconium(3+) is sourced from PubChem (CID 59039635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).