4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride

C54H62Cl2OSiZr-2 — CID 175701271

IUPAC4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
SMILESCOc1c(C(C)(C)C)cc2[cH-]c(C)cc2c1-c1cc(C)cc(C)c1.C[Si](C)=[Zr+2].Cc1cc(C)cc(-c2c3c(c(-c4cc(C)cc(C)c4)c4[cH-]c(C)cc24)CCC3)c1.[Cl-].[Cl-]
InChIInChI=1S/C29H29.C23H27O.C2H6Si.2ClH.Zr/c1-17-9-18(2)12-22(11-17)28-24-7-6-8-25(24)29(27-16-21(5)15-26(27)28)23-13-19(3)10-20(4)14-23;1-14-8-15(2)11-18(10-14)21-19-12-16(3)9-17(19)13-20(22(21)24-7)23(4,5)6;1-3-2;;;/h9-16H,6-8H2,1-5H3;8-13H,1-7H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIFQNOFVNNKFODC-UHFFFAOYSA-L
MW917.30 g/mol
LogP9.17
Rot. Bonds4

About 4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride

4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride (PubChem CID 175701271) has the molecular formula C54H62Cl2OSiZr-2 and a molecular weight of 917.30 g/mol. Its IUPAC name is 4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
PubChem CID175701271
Molecular FormulaC54H62Cl2OSiZr-2
Molecular Weight917.30 g/mol
Exact Mass914.30
IUPAC Name4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
SMILESCOc1c(C(C)(C)C)cc2[cH-]c(C)cc2c1-c1cc(C)cc(C)c1.C[Si](C)=[Zr+2].Cc1cc(C)cc(-c2c3c(c(-c4cc(C)cc(C)c4)c4[cH-]c(C)cc24)CCC3)c1.[Cl-].[Cl-]
InChIInChI=1S/C29H29.C23H27O.C2H6Si.2ClH.Zr/c1-17-9-18(2)12-22(11-17)28-24-7-6-8-25(24)29(27-16-21(5)15-26(27)28)23-13-19(3)10-20(4)14-23;1-14-8-15(2)11-18(10-14)21-19-12-16(3)9-17(19)13-20(22(21)24-7)23(4,5)6;1-3-2;;;/h9-16H,6-8H2,1-5H3;8-13H,1-7H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIFQNOFVNNKFODC-UHFFFAOYSA-L
XLogP9.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.30
LogP ≤ 59.17
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'}

Analyze 4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of 4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride (CID 175701271) is 4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for 4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for 4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride is COc1c(C(C)(C)C)cc2[cH-]c(C)cc2c1-c1cc(C)cc(C)c1.C[Si](C)=[Zr+2].Cc1cc(C)cc(-c2c3c(c(-c4cc(C)cc(C)c4)c4[cH-]c(C)cc24)CCC3)c1.[Cl-].[Cl-].
What is the InChIKey of 4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is IFQNOFVNNKFODC-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H29.C23H27O.C2H6Si.2ClH.Zr/c1-17-9-18(2)12-22(11-17)28-24-7-6-8-25(24)29(27-16-21(5)15-26(27)28)23-13-19(3)10-20(4)14-23;1-14-8-15(2)11-18(10-14)21-19-12-16(3)9-17(19)13-20(22(21)24-7)23(4,5)6;1-3-2;;;/h9-16H,6-8H2,1-5H3;8-13H,1-7H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 917.30 g/mol, XLogP of 9.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 175701271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).