5-(2-butan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene;dichlorozirconium

C25H23Cl2Zr- — CID 174403714

IUPAC5-(2-butan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene;dichlorozirconium
SMILESCCC(C)c1cc2c(-c3ccc4c5c(cccc35)CC4)cccc2[cH-]1.Cl[Zr]Cl
InChIInChI=1S/C25H23.2ClH.Zr/c1-3-16(2)20-14-19-7-5-8-21(24(19)15-20)22-13-12-18-11-10-17-6-4-9-23(22)25(17)18;;;/h4-9,12-16H,3,10-11H2,1-2H3;2*1H;/q-1;;;+2/p-2
InChIKeyQXYYBFAMWKYHRF-UHFFFAOYSA-L
MW485.59 g/mol
LogP8.37
Rot. Bonds3

About 5-(2-butan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene;dichlorozirconium

5-(2-butan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene;dichlorozirconium (PubChem CID 174403714) has the molecular formula C25H23Cl2Zr- and a molecular weight of 485.59 g/mol. Its IUPAC name is 5-(2-butan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene;dichlorozirconium.

Molecular Properties

Compound Name5-(2-butan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene;dichlorozirconium
PubChem CID174403714
Molecular FormulaC25H23Cl2Zr-
Molecular Weight485.59 g/mol
Exact Mass483.02
IUPAC Name5-(2-butan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene;dichlorozirconium
SMILESCCC(C)c1cc2c(-c3ccc4c5c(cccc35)CC4)cccc2[cH-]1.Cl[Zr]Cl
InChIInChI=1S/C25H23.2ClH.Zr/c1-3-16(2)20-14-19-7-5-8-21(24(19)15-20)22-13-12-18-11-10-17-6-4-9-23(22)25(17)18;;;/h4-9,12-16H,3,10-11H2,1-2H3;2*1H;/q-1;;;+2/p-2
InChIKeyQXYYBFAMWKYHRF-UHFFFAOYSA-L
XLogP8.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-(2-butan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene;dichlorozirconium 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 5-(2-butan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene;dichlorozirconium?
The IUPAC name of 5-(2-butan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene;dichlorozirconium (CID 174403714) is 5-(2-butan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene;dichlorozirconium.
What is the SMILES notation for 5-(2-butan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene;dichlorozirconium?
The canonical SMILES for 5-(2-butan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene;dichlorozirconium is CCC(C)c1cc2c(-c3ccc4c5c(cccc35)CC4)cccc2[cH-]1.Cl[Zr]Cl.
What is the InChIKey of 5-(2-butan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene;dichlorozirconium?
The InChIKey is QXYYBFAMWKYHRF-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H23.2ClH.Zr/c1-3-16(2)20-14-19-7-5-8-21(24(19)15-20)22-13-12-18-11-10-17-6-4-9-23(22)25(17)18;;;/h4-9,12-16H,3,10-11H2,1-2H3;2*1H;/q-1;;;+2/p-2.
What are the key properties of 5-(2-butan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene;dichlorozirconium?
5-(2-butan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene;dichlorozirconium has a molecular weight of 485.59 g/mol, XLogP of 8.37, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene;dichlorozirconium is sourced from PubChem (CID 174403714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).