6-tert-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;dichlorozirconium

C24H29Cl2Zr- — CID 154443502

IUPAC6-tert-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;dichlorozirconium
SMILESCc1cc2c(-c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)cc2[cH-]1.Cl[Zr]Cl
InChIInChI=1S/C24H29.2ClH.Zr/c1-16-12-18-14-20(24(5,6)7)15-22(21(18)13-16)17-8-10-19(11-9-17)23(2,3)4;;;/h8-15H,1-7H3;2*1H;/q-1;;;+2/p-2
InChIKeyOURDEERTGCFZCW-UHFFFAOYSA-L
MW479.63 g/mol
LogP8.51
Rot. Bonds1

About 6-tert-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;dichlorozirconium

6-tert-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;dichlorozirconium (PubChem CID 154443502) has the molecular formula C24H29Cl2Zr- and a molecular weight of 479.63 g/mol. Its IUPAC name is 6-tert-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;dichlorozirconium.

Molecular Properties

Compound Name6-tert-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;dichlorozirconium
PubChem CID154443502
Molecular FormulaC24H29Cl2Zr-
Molecular Weight479.63 g/mol
Exact Mass477.07
IUPAC Name6-tert-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;dichlorozirconium
SMILESCc1cc2c(-c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)cc2[cH-]1.Cl[Zr]Cl
InChIInChI=1S/C24H29.2ClH.Zr/c1-16-12-18-14-20(24(5,6)7)15-22(21(18)13-16)17-8-10-19(11-9-17)23(2,3)4;;;/h8-15H,1-7H3;2*1H;/q-1;;;+2/p-2
InChIKeyOURDEERTGCFZCW-UHFFFAOYSA-L
XLogP8.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 58.51
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 6-tert-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;dichlorozirconium?
The IUPAC name of 6-tert-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;dichlorozirconium (CID 154443502) is 6-tert-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;dichlorozirconium.
What is the SMILES notation for 6-tert-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;dichlorozirconium?
The canonical SMILES for 6-tert-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;dichlorozirconium is Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)cc2[cH-]1.Cl[Zr]Cl.
What is the InChIKey of 6-tert-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;dichlorozirconium?
The InChIKey is OURDEERTGCFZCW-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H29.2ClH.Zr/c1-16-12-18-14-20(24(5,6)7)15-22(21(18)13-16)17-8-10-19(11-9-17)23(2,3)4;;;/h8-15H,1-7H3;2*1H;/q-1;;;+2/p-2.
What are the key properties of 6-tert-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;dichlorozirconium?
6-tert-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;dichlorozirconium has a molecular weight of 479.63 g/mol, XLogP of 8.51, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;dichlorozirconium is sourced from PubChem (CID 154443502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).