bis(2-ethyl-3H-inden-3-id-1-yl)-diphenylsilane;butane;zirconium(4+)

C42H48SiZr — CID 173019699

IUPACbis(2-ethyl-3H-inden-3-id-1-yl)-diphenylsilane;butane;zirconium(4+)
SMILESCCc1[cH-]c2ccccc2c1[Si](c1ccccc1)(c1ccccc1)c1c(CC)[cH-]c2ccccc12.[CH2-]CCC.[CH2-]CCC.[Zr+4]
InChIInChI=1S/C34H30Si.2C4H9.Zr/c1-3-25-23-27-15-11-13-21-31(27)33(25)35(29-17-7-5-8-18-29,30-19-9-6-10-20-30)34-26(4-2)24-28-16-12-14-22-32(28)34;2*1-3-4-2;/h5-24H,3-4H2,1-2H3;2*1,3-4H2,2H3;/q-2;2*-1;+4
InChIKeyGXKVZWRXDFEQFQ-UHFFFAOYSA-N
MW672.16 g/mol
LogP9.17
Rot. Bonds8

About bis(2-ethyl-3H-inden-3-id-1-yl)-diphenylsilane;butane;zirconium(4+)

bis(2-ethyl-3H-inden-3-id-1-yl)-diphenylsilane;butane;zirconium(4+) (PubChem CID 173019699) has the molecular formula C42H48SiZr and a molecular weight of 672.16 g/mol. Its IUPAC name is bis(2-ethyl-3H-inden-3-id-1-yl)-diphenylsilane;butane;zirconium(4+).

Molecular Properties

Compound Namebis(2-ethyl-3H-inden-3-id-1-yl)-diphenylsilane;butane;zirconium(4+)
PubChem CID173019699
Molecular FormulaC42H48SiZr
Molecular Weight672.16 g/mol
Exact Mass670.26
IUPAC Namebis(2-ethyl-3H-inden-3-id-1-yl)-diphenylsilane;butane;zirconium(4+)
SMILESCCc1[cH-]c2ccccc2c1[Si](c1ccccc1)(c1ccccc1)c1c(CC)[cH-]c2ccccc12.[CH2-]CCC.[CH2-]CCC.[Zr+4]
InChIInChI=1S/C34H30Si.2C4H9.Zr/c1-3-25-23-27-15-11-13-21-31(27)33(25)35(29-17-7-5-8-18-29,30-19-9-6-10-20-30)34-26(4-2)24-28-16-12-14-22-32(28)34;2*1-3-4-2;/h5-24H,3-4H2,1-2H3;2*1,3-4H2,2H3;/q-2;2*-1;+4
InChIKeyGXKVZWRXDFEQFQ-UHFFFAOYSA-N
XLogP9.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.16
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

bis(2-ethyl-7-phenyl-3H-inden-3-id-1-yl)-diphenylsilane;butane;hafnium(4+)
CID 173019968
bis(2-ethyl-3-naphthalen-1-yl-1H-inden-1-id-4-yl)-diphenylsilane;butane;titanium(4+)
CID 173019982
bis(2-methyl-3-naphthalen-1-yl-1H-inden-1-id-4-yl)-diphenylsilane;butane;zirconium(4+)
CID 173019961
CID 172798514
CID 172798514
butane;9H-fluoren-9-ide;1H-inden-1-ide;zirconium(4+)
CID 173019923
CID 173178804
CID 173178804
methyl-(2-methyl-3H-inden-3-id-1-yl)-octadecyl-phenylsilane;titanium(4+);trichloride
CID 173384739
butane;2-ethyl-1-[2-(2-ethyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)propan-2-yl]-3H-cyclopenta[a]naphthalen-3-ide;hafnium(4+)
CID 173019827
butane;hafnium(4+);methyl-bis(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)-phenylsilane
CID 173020006
3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride
CID 22601087
CID 173019871
CID 173019871
bis[2-ethyl-5,7-di(propan-2-yl)-3H-inden-3-id-1-yl]-methyl-phenylsilane;carbanide;zirconium(4+)
CID 173263471

Frequently Asked Questions

What is the IUPAC name of bis(2-ethyl-3H-inden-3-id-1-yl)-diphenylsilane;butane;zirconium(4+)?
The IUPAC name of bis(2-ethyl-3H-inden-3-id-1-yl)-diphenylsilane;butane;zirconium(4+) (CID 173019699) is bis(2-ethyl-3H-inden-3-id-1-yl)-diphenylsilane;butane;zirconium(4+).
What is the SMILES notation for bis(2-ethyl-3H-inden-3-id-1-yl)-diphenylsilane;butane;zirconium(4+)?
The canonical SMILES for bis(2-ethyl-3H-inden-3-id-1-yl)-diphenylsilane;butane;zirconium(4+) is CCc1[cH-]c2ccccc2c1[Si](c1ccccc1)(c1ccccc1)c1c(CC)[cH-]c2ccccc12.[CH2-]CCC.[CH2-]CCC.[Zr+4].
What is the InChIKey of bis(2-ethyl-3H-inden-3-id-1-yl)-diphenylsilane;butane;zirconium(4+)?
The InChIKey is GXKVZWRXDFEQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Si.2C4H9.Zr/c1-3-25-23-27-15-11-13-21-31(27)33(25)35(29-17-7-5-8-18-29,30-19-9-6-10-20-30)34-26(4-2)24-28-16-12-14-22-32(28)34;2*1-3-4-2;/h5-24H,3-4H2,1-2H3;2*1,3-4H2,2H3;/q-2;2*-1;+4.
What are the key properties of bis(2-ethyl-3H-inden-3-id-1-yl)-diphenylsilane;butane;zirconium(4+)?
bis(2-ethyl-3H-inden-3-id-1-yl)-diphenylsilane;butane;zirconium(4+) has a molecular weight of 672.16 g/mol, XLogP of 9.17, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-3H-inden-3-id-1-yl)-diphenylsilane;butane;zirconium(4+) is sourced from PubChem (CID 173019699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).