2-[4-(4-tert-butylphenyl)-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran;4-(3,5-dimethylphenyl)-2-ethyl-5-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+)

C47H52OSiZr — CID 87357575

IUPAC2-[4-(4-tert-butylphenyl)-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran;4-(3,5-dimethylphenyl)-2-ethyl-5-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+)
SMILESCCc1cc2c(-c3cc(C)cc(C)c3)c(C)ccc2[cH-]1.C[Si](C)=[Zr+2].Cc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)c(C)ccc3[cH-]2)o1
InChIInChI=1S/C25H25O.C20H21.C2H6Si.Zr/c1-16-6-8-19-14-20(23-13-7-17(2)26-23)15-22(19)24(16)18-9-11-21(12-10-18)25(3,4)5;1-5-16-11-17-7-6-15(4)20(19(17)12-16)18-9-13(2)8-14(3)10-18;1-3-2;/h6-15H,1-5H3;6-12H,5H2,1-4H3;1-2H3;/q2*-1;;+2
InChIKeyQDLIJDDWPCLYCP-UHFFFAOYSA-N
MW752.24 g/mol
LogP13.90
Rot. Bonds4

About 2-[4-(4-tert-butylphenyl)-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran;4-(3,5-dimethylphenyl)-2-ethyl-5-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+)

2-[4-(4-tert-butylphenyl)-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran;4-(3,5-dimethylphenyl)-2-ethyl-5-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+) (PubChem CID 87357575) has the molecular formula C47H52OSiZr and a molecular weight of 752.24 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran;4-(3,5-dimethylphenyl)-2-ethyl-5-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+).

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran;4-(3,5-dimethylphenyl)-2-ethyl-5-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+)
PubChem CID87357575
Molecular FormulaC47H52OSiZr
Molecular Weight752.24 g/mol
Exact Mass750.28
IUPAC Name2-[4-(4-tert-butylphenyl)-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran;4-(3,5-dimethylphenyl)-2-ethyl-5-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+)
SMILESCCc1cc2c(-c3cc(C)cc(C)c3)c(C)ccc2[cH-]1.C[Si](C)=[Zr+2].Cc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)c(C)ccc3[cH-]2)o1
InChIInChI=1S/C25H25O.C20H21.C2H6Si.Zr/c1-16-6-8-19-14-20(23-13-7-17(2)26-23)15-22(19)24(16)18-9-11-21(12-10-18)25(3,4)5;1-5-16-11-17-7-6-15(4)20(19(17)12-16)18-9-13(2)8-14(3)10-18;1-3-2;/h6-15H,1-5H3;6-12H,5H2,1-4H3;1-2H3;/q2*-1;;+2
InChIKeyQDLIJDDWPCLYCP-UHFFFAOYSA-N
XLogP13.90
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.24
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran;4-(3,5-dimethylphenyl)-2-ethyl-5-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+)?
The IUPAC name of 2-[4-(4-tert-butylphenyl)-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran;4-(3,5-dimethylphenyl)-2-ethyl-5-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+) (CID 87357575) is 2-[4-(4-tert-butylphenyl)-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran;4-(3,5-dimethylphenyl)-2-ethyl-5-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+).
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran;4-(3,5-dimethylphenyl)-2-ethyl-5-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+)?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran;4-(3,5-dimethylphenyl)-2-ethyl-5-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+) is CCc1cc2c(-c3cc(C)cc(C)c3)c(C)ccc2[cH-]1.C[Si](C)=[Zr+2].Cc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)c(C)ccc3[cH-]2)o1.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran;4-(3,5-dimethylphenyl)-2-ethyl-5-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+)?
The InChIKey is QDLIJDDWPCLYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25O.C20H21.C2H6Si.Zr/c1-16-6-8-19-14-20(23-13-7-17(2)26-23)15-22(19)24(16)18-9-11-21(12-10-18)25(3,4)5;1-5-16-11-17-7-6-15(4)20(19(17)12-16)18-9-13(2)8-14(3)10-18;1-3-2;/h6-15H,1-5H3;6-12H,5H2,1-4H3;1-2H3;/q2*-1;;+2.
What are the key properties of 2-[4-(4-tert-butylphenyl)-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran;4-(3,5-dimethylphenyl)-2-ethyl-5-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+)?
2-[4-(4-tert-butylphenyl)-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran;4-(3,5-dimethylphenyl)-2-ethyl-5-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+) has a molecular weight of 752.24 g/mol, XLogP of 13.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran;4-(3,5-dimethylphenyl)-2-ethyl-5-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+) is sourced from PubChem (CID 87357575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).