bis([3-[2-(2-benzofuran-1-yl)-5-methyl-1H-inden-1-id-4-yl]-5-trimethylsilylphenyl]-trimethylsilane);dichloro(dimethylsilylidene)zirconium

C62H72Cl2O2Si5Zr-2 — CID 87358228

IUPACbis([3-[2-(2-benzofuran-1-yl)-5-methyl-1H-inden-1-id-4-yl]-5-trimethylsilylphenyl]-trimethylsilane);dichloro(dimethylsilylidene)zirconium
SMILESC[Si](C)=[Zr](Cl)Cl.Cc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1
InChIInChI=1S/2C30H33OSi2.C2H6Si.2ClH.Zr/c2*1-20-12-13-21-14-24(30-27-11-9-8-10-22(27)19-31-30)17-28(21)29(20)23-15-25(32(2,3)4)18-26(16-23)33(5,6)7;1-3-2;;;/h2*8-19H,1-7H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLERRUJYIKWHVPY-UHFFFAOYSA-L
MW1151.82 g/mol
LogP18.24
Rot. Bonds8

About bis([3-[2-(2-benzofuran-1-yl)-5-methyl-1H-inden-1-id-4-yl]-5-trimethylsilylphenyl]-trimethylsilane);dichloro(dimethylsilylidene)zirconium

bis([3-[2-(2-benzofuran-1-yl)-5-methyl-1H-inden-1-id-4-yl]-5-trimethylsilylphenyl]-trimethylsilane);dichloro(dimethylsilylidene)zirconium (PubChem CID 87358228) has the molecular formula C62H72Cl2O2Si5Zr-2 and a molecular weight of 1151.82 g/mol. Its IUPAC name is bis([3-[2-(2-benzofuran-1-yl)-5-methyl-1H-inden-1-id-4-yl]-5-trimethylsilylphenyl]-trimethylsilane);dichloro(dimethylsilylidene)zirconium.

Molecular Properties

Compound Namebis([3-[2-(2-benzofuran-1-yl)-5-methyl-1H-inden-1-id-4-yl]-5-trimethylsilylphenyl]-trimethylsilane);dichloro(dimethylsilylidene)zirconium
PubChem CID87358228
Molecular FormulaC62H72Cl2O2Si5Zr-2
Molecular Weight1151.82 g/mol
Exact Mass1148.28
IUPAC Namebis([3-[2-(2-benzofuran-1-yl)-5-methyl-1H-inden-1-id-4-yl]-5-trimethylsilylphenyl]-trimethylsilane);dichloro(dimethylsilylidene)zirconium
SMILESC[Si](C)=[Zr](Cl)Cl.Cc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1
InChIInChI=1S/2C30H33OSi2.C2H6Si.2ClH.Zr/c2*1-20-12-13-21-14-24(30-27-11-9-8-10-22(27)19-31-30)17-28(21)29(20)23-15-25(32(2,3)4)18-26(16-23)33(5,6)7;1-3-2;;;/h2*8-19H,1-7H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLERRUJYIKWHVPY-UHFFFAOYSA-L
XLogP18.24
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.82
LogP ≤ 518.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dichloro(dimethylsilylidene)zirconium;bis(1-[5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-id-2-yl]-2-benzofuran)
CID 87357844
dichloro(dimethylsilylidene)zirconium;bis(2,5-dimethyl-4-phenyl-1H-inden-1-ide)
CID 154439448
dichloro(dimethylsilylidene)zirconium;bis(5-[4-(4-methoxyphenyl)-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran)
CID 87358207
dichloro(dimethylsilylidene)zirconium;bis(5-(5-ethyl-4-naphthalen-2-yl-1H-inden-1-id-2-yl)-2,3-dimethylfuran)
CID 87357838
dichloro(dimethylsilylidene)zirconium;bis(5-[4-(3-methoxyphenyl)-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran)
CID 87357882
CID 173178281
CID 173178281
dichlorozirconium;[3-(5-ethyl-2-phenyl-1H-inden-1-id-4-yl)-5-trimethylsilylphenyl]-trimethylsilane
CID 87884173
2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;zirconium
CID 160925897
bis(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride
CID 175871744
2-methyl-5-[5-methyl-4-(4-phenylphenyl)-1H-inden-1-id-2-yl]furan;zirconium
CID 151196399
dichloro(dimethylsilylidene)zirconium;bis(2-[5,6-dimethyl-4-(3,4,5-trimethylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran)
CID 154439957
dichloro(dimethylsilylidene)zirconium;2,4-diphenyl-1H-inden-1-ide;1H-inden-1-ide
CID 173268351

Frequently Asked Questions

What is the IUPAC name of bis([3-[2-(2-benzofuran-1-yl)-5-methyl-1H-inden-1-id-4-yl]-5-trimethylsilylphenyl]-trimethylsilane);dichloro(dimethylsilylidene)zirconium?
The IUPAC name of bis([3-[2-(2-benzofuran-1-yl)-5-methyl-1H-inden-1-id-4-yl]-5-trimethylsilylphenyl]-trimethylsilane);dichloro(dimethylsilylidene)zirconium (CID 87358228) is bis([3-[2-(2-benzofuran-1-yl)-5-methyl-1H-inden-1-id-4-yl]-5-trimethylsilylphenyl]-trimethylsilane);dichloro(dimethylsilylidene)zirconium.
What is the SMILES notation for bis([3-[2-(2-benzofuran-1-yl)-5-methyl-1H-inden-1-id-4-yl]-5-trimethylsilylphenyl]-trimethylsilane);dichloro(dimethylsilylidene)zirconium?
The canonical SMILES for bis([3-[2-(2-benzofuran-1-yl)-5-methyl-1H-inden-1-id-4-yl]-5-trimethylsilylphenyl]-trimethylsilane);dichloro(dimethylsilylidene)zirconium is C[Si](C)=[Zr](Cl)Cl.Cc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cc1ccc2[cH-]c(-c3occ4ccccc34)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.
What is the InChIKey of bis([3-[2-(2-benzofuran-1-yl)-5-methyl-1H-inden-1-id-4-yl]-5-trimethylsilylphenyl]-trimethylsilane);dichloro(dimethylsilylidene)zirconium?
The InChIKey is LERRUJYIKWHVPY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H33OSi2.C2H6Si.2ClH.Zr/c2*1-20-12-13-21-14-24(30-27-11-9-8-10-22(27)19-31-30)17-28(21)29(20)23-15-25(32(2,3)4)18-26(16-23)33(5,6)7;1-3-2;;;/h2*8-19H,1-7H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis([3-[2-(2-benzofuran-1-yl)-5-methyl-1H-inden-1-id-4-yl]-5-trimethylsilylphenyl]-trimethylsilane);dichloro(dimethylsilylidene)zirconium?
bis([3-[2-(2-benzofuran-1-yl)-5-methyl-1H-inden-1-id-4-yl]-5-trimethylsilylphenyl]-trimethylsilane);dichloro(dimethylsilylidene)zirconium has a molecular weight of 1151.82 g/mol, XLogP of 18.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis([3-[2-(2-benzofuran-1-yl)-5-methyl-1H-inden-1-id-4-yl]-5-trimethylsilylphenyl]-trimethylsilane);dichloro(dimethylsilylidene)zirconium is sourced from PubChem (CID 87358228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).