dichloro(dimethylsilylidene)zirconium;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-ethylfuran;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran

C47H46Cl2O2SiZr-2 — CID 154439977

IUPACdichloro(dimethylsilylidene)zirconium;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-ethylfuran;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran
SMILESCCc1ccc(-c2cc3c(-c4ccccc4)c(C)c(C)cc3[cH-]2)o1.C[Si](C)=[Zr](Cl)Cl.Cc1ccc(-c2cc3c(-c4ccccc4)c(C)c(C)cc3[cH-]2)o1
InChIInChI=1S/C23H21O.C22H19O.C2H6Si.2ClH.Zr/c1-4-20-10-11-22(24-20)19-13-18-12-15(2)16(3)23(21(18)14-19)17-8-6-5-7-9-17;1-14-11-18-12-19(21-10-9-15(2)23-21)13-20(18)22(16(14)3)17-7-5-4-6-8-17;1-3-2;;;/h5-14H,4H2,1-3H3;4-13H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyYAVMCHNFGNVRFL-UHFFFAOYSA-L
MW833.10 g/mol
LogP15.24
Rot. Bonds5

About dichloro(dimethylsilylidene)zirconium;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-ethylfuran;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran

dichloro(dimethylsilylidene)zirconium;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-ethylfuran;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran (PubChem CID 154439977) has the molecular formula C47H46Cl2O2SiZr-2 and a molecular weight of 833.10 g/mol. Its IUPAC name is dichloro(dimethylsilylidene)zirconium;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-ethylfuran;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran.

Molecular Properties

Compound Namedichloro(dimethylsilylidene)zirconium;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-ethylfuran;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran
PubChem CID154439977
Molecular FormulaC47H46Cl2O2SiZr-2
Molecular Weight833.10 g/mol
Exact Mass830.17
IUPAC Namedichloro(dimethylsilylidene)zirconium;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-ethylfuran;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran
SMILESCCc1ccc(-c2cc3c(-c4ccccc4)c(C)c(C)cc3[cH-]2)o1.C[Si](C)=[Zr](Cl)Cl.Cc1ccc(-c2cc3c(-c4ccccc4)c(C)c(C)cc3[cH-]2)o1
InChIInChI=1S/C23H21O.C22H19O.C2H6Si.2ClH.Zr/c1-4-20-10-11-22(24-20)19-13-18-12-15(2)16(3)23(21(18)14-19)17-8-6-5-7-9-17;1-14-11-18-12-19(21-10-9-15(2)23-21)13-20(18)22(16(14)3)17-7-5-4-6-8-17;1-3-2;;;/h5-14H,4H2,1-3H3;4-13H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyYAVMCHNFGNVRFL-UHFFFAOYSA-L
XLogP15.24
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.10
LogP ≤ 515.24
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(2-(5-ethyl-6-methyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran)
CID 154439982
dichloro(dimethylsilylidene)zirconium;bis(2-[5,6-dimethyl-4-(3,4,5-trimethylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran)
CID 154439957
CID 140688766
CID 140688766
dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-ethylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran)
CID 87358971
dichloro(dimethylsilylidene)zirconium;bis(2-[5-ethyl-4-(3-methoxyphenyl)-1H-inden-1-id-2-yl]-5-methylfuran)
CID 87358410
2-methyl-5-[5-methyl-4-(4-phenylphenyl)-1H-inden-1-id-2-yl]furan;zirconium
CID 151196399
bis(2-[4-(4-chlorophenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);cyclobutylidenezirconium(2+);dichloride
CID 175871726
bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride
CID 175841604
CID 87358362
CID 87358362
dichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan
CID 175193982
2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium
CID 160846154
dichloro(dimethylsilylidene)zirconium;bis(2,5-dimethyl-4-phenyl-1H-inden-1-ide)
CID 154439448

Frequently Asked Questions

What is the IUPAC name of dichloro(dimethylsilylidene)zirconium;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-ethylfuran;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran?
The IUPAC name of dichloro(dimethylsilylidene)zirconium;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-ethylfuran;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran (CID 154439977) is dichloro(dimethylsilylidene)zirconium;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-ethylfuran;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran.
What is the SMILES notation for dichloro(dimethylsilylidene)zirconium;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-ethylfuran;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran?
The canonical SMILES for dichloro(dimethylsilylidene)zirconium;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-ethylfuran;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran is CCc1ccc(-c2cc3c(-c4ccccc4)c(C)c(C)cc3[cH-]2)o1.C[Si](C)=[Zr](Cl)Cl.Cc1ccc(-c2cc3c(-c4ccccc4)c(C)c(C)cc3[cH-]2)o1.
What is the InChIKey of dichloro(dimethylsilylidene)zirconium;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-ethylfuran;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran?
The InChIKey is YAVMCHNFGNVRFL-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H21O.C22H19O.C2H6Si.2ClH.Zr/c1-4-20-10-11-22(24-20)19-13-18-12-15(2)16(3)23(21(18)14-19)17-8-6-5-7-9-17;1-14-11-18-12-19(21-10-9-15(2)23-21)13-20(18)22(16(14)3)17-7-5-4-6-8-17;1-3-2;;;/h5-14H,4H2,1-3H3;4-13H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dichloro(dimethylsilylidene)zirconium;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-ethylfuran;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran?
dichloro(dimethylsilylidene)zirconium;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-ethylfuran;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran has a molecular weight of 833.10 g/mol, XLogP of 15.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro(dimethylsilylidene)zirconium;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-ethylfuran;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran is sourced from PubChem (CID 154439977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).