5-tert-butyl-4-(2-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichlorozirconium

C23H27Cl2Zr- — CID 87884202

IUPAC5-tert-butyl-4-(2-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichlorozirconium
SMILESCc1ccccc1-c1c(C(C)(C)C)ccc2[cH-]c(C(C)C)cc12.Cl[Zr]Cl
InChIInChI=1S/C23H27.2ClH.Zr/c1-15(2)18-13-17-11-12-21(23(4,5)6)22(20(17)14-18)19-10-8-7-9-16(19)3;;;/h7-15H,1-6H3;2*1H;/q-1;;;+2/p-2
InChIKeyMOWWANKYCXOAPB-UHFFFAOYSA-L
MW465.60 g/mol
LogP8.33
Rot. Bonds2

About 5-tert-butyl-4-(2-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichlorozirconium

5-tert-butyl-4-(2-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichlorozirconium (PubChem CID 87884202) has the molecular formula C23H27Cl2Zr- and a molecular weight of 465.60 g/mol. Its IUPAC name is 5-tert-butyl-4-(2-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichlorozirconium.

Molecular Properties

Compound Name5-tert-butyl-4-(2-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichlorozirconium
PubChem CID87884202
Molecular FormulaC23H27Cl2Zr-
Molecular Weight465.60 g/mol
Exact Mass463.05
IUPAC Name5-tert-butyl-4-(2-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichlorozirconium
SMILESCc1ccccc1-c1c(C(C)(C)C)ccc2[cH-]c(C(C)C)cc12.Cl[Zr]Cl
InChIInChI=1S/C23H27.2ClH.Zr/c1-15(2)18-13-17-11-12-21(23(4,5)6)22(20(17)14-18)19-10-8-7-9-16(19)3;;;/h7-15H,1-6H3;2*1H;/q-1;;;+2/p-2
InChIKeyMOWWANKYCXOAPB-UHFFFAOYSA-L
XLogP8.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 58.33
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 5-tert-butyl-4-(2-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichlorozirconium?
The IUPAC name of 5-tert-butyl-4-(2-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichlorozirconium (CID 87884202) is 5-tert-butyl-4-(2-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichlorozirconium.
What is the SMILES notation for 5-tert-butyl-4-(2-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichlorozirconium?
The canonical SMILES for 5-tert-butyl-4-(2-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichlorozirconium is Cc1ccccc1-c1c(C(C)(C)C)ccc2[cH-]c(C(C)C)cc12.Cl[Zr]Cl.
What is the InChIKey of 5-tert-butyl-4-(2-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichlorozirconium?
The InChIKey is MOWWANKYCXOAPB-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H27.2ClH.Zr/c1-15(2)18-13-17-11-12-21(23(4,5)6)22(20(17)14-18)19-10-8-7-9-16(19)3;;;/h7-15H,1-6H3;2*1H;/q-1;;;+2/p-2.
What are the key properties of 5-tert-butyl-4-(2-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichlorozirconium?
5-tert-butyl-4-(2-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichlorozirconium has a molecular weight of 465.60 g/mol, XLogP of 8.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(2-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichlorozirconium is sourced from PubChem (CID 87884202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).