(1S)-1-ethyl-3-[2-[(3R)-3-ethyl-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-ide;zirconium(2+)

C24H24Zr — CID 173236762

IUPAC(1S)-1-ethyl-3-[2-[(3R)-3-ethyl-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-ide;zirconium(2+)
SMILESCC[C@H]1[C-]=C(CCC2=[C-][C@@H](CC)c3ccccc32)c2ccccc21.[Zr+2]
InChIInChI=1S/C24H24.Zr/c1-3-17-15-19(23-11-7-5-9-21(17)23)13-14-20-16-18(4-2)22-10-6-8-12-24(20)22;/h5-12,17-18H,3-4,13-14H2,1-2H3;/q-2;+2/t17-,18+;
InChIKeyKYXBQCBUDSWIAR-GNXQHMNLSA-N
MW403.68 g/mol
LogP6.55
Rot. Bonds5

About (1S)-1-ethyl-3-[2-[(3R)-3-ethyl-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-ide;zirconium(2+)

(1S)-1-ethyl-3-[2-[(3R)-3-ethyl-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-ide;zirconium(2+) (PubChem CID 173236762) has the molecular formula C24H24Zr and a molecular weight of 403.68 g/mol. Its IUPAC name is (1S)-1-ethyl-3-[2-[(3R)-3-ethyl-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-ide;zirconium(2+).

Molecular Properties

Compound Name(1S)-1-ethyl-3-[2-[(3R)-3-ethyl-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-ide;zirconium(2+)
PubChem CID173236762
Molecular FormulaC24H24Zr
Molecular Weight403.68 g/mol
Exact Mass402.09
IUPAC Name(1S)-1-ethyl-3-[2-[(3R)-3-ethyl-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-ide;zirconium(2+)
SMILESCC[C@H]1[C-]=C(CCC2=[C-][C@@H](CC)c3ccccc32)c2ccccc21.[Zr+2]
InChIInChI=1S/C24H24.Zr/c1-3-17-15-19(23-11-7-5-9-21(17)23)13-14-20-16-18(4-2)22-10-6-8-12-24(20)22;/h5-12,17-18H,3-4,13-14H2,1-2H3;/q-2;+2/t17-,18+;
InChIKeyKYXBQCBUDSWIAR-GNXQHMNLSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.68
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S)-1-ethyl-3-[2-[(3R)-3-ethyl-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-ide;zirconium(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-ethyl-3-[2-[(3R)-3-ethyl-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-ide;zirconium(2+)?
The IUPAC name of (1S)-1-ethyl-3-[2-[(3R)-3-ethyl-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-ide;zirconium(2+) (CID 173236762) is (1S)-1-ethyl-3-[2-[(3R)-3-ethyl-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-ide;zirconium(2+).
What is the SMILES notation for (1S)-1-ethyl-3-[2-[(3R)-3-ethyl-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-ide;zirconium(2+)?
The canonical SMILES for (1S)-1-ethyl-3-[2-[(3R)-3-ethyl-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-ide;zirconium(2+) is CC[C@H]1[C-]=C(CCC2=[C-][C@@H](CC)c3ccccc32)c2ccccc21.[Zr+2].
What is the InChIKey of (1S)-1-ethyl-3-[2-[(3R)-3-ethyl-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-ide;zirconium(2+)?
The InChIKey is KYXBQCBUDSWIAR-GNXQHMNLSA-N. The full InChI is InChI=1S/C24H24.Zr/c1-3-17-15-19(23-11-7-5-9-21(17)23)13-14-20-16-18(4-2)22-10-6-8-12-24(20)22;/h5-12,17-18H,3-4,13-14H2,1-2H3;/q-2;+2/t17-,18+;.
What are the key properties of (1S)-1-ethyl-3-[2-[(3R)-3-ethyl-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-ide;zirconium(2+)?
(1S)-1-ethyl-3-[2-[(3R)-3-ethyl-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-ide;zirconium(2+) has a molecular weight of 403.68 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-ethyl-3-[2-[(3R)-3-ethyl-2,3-dihydroinden-2-id-1-yl]ethyl]-1,2-dihydroinden-2-ide;zirconium(2+) is sourced from PubChem (CID 173236762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).