bis(4-(3,5-ditert-butylphenyl)-2,5,7-trimethyl-1H-inden-1-ide);dichlorozirconium;ethane

C54H71Cl2Zr-3 — CID 87984254

IUPACbis(4-(3,5-ditert-butylphenyl)-2,5,7-trimethyl-1H-inden-1-ide);dichlorozirconium;ethane
SMILESCc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C)cc(C)c2[cH-]1.Cc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C)cc(C)c2[cH-]1.Cl[Zr]Cl.[CH2-]C
InChIInChI=1S/2C26H33.C2H5.2ClH.Zr/c2*1-16-10-22-17(2)12-18(3)24(23(22)11-16)19-13-20(25(4,5)6)15-21(14-19)26(7,8)9;1-2;;;/h2*10-15H,1-9H3;1H2,2H3;2*1H;/q3*-1;;;+2/p-2
InChIKeyGWHWQTYKBAYRBW-UHFFFAOYSA-L
MW882.29 g/mol
LogP17.71
Rot. Bonds2

About bis(4-(3,5-ditert-butylphenyl)-2,5,7-trimethyl-1H-inden-1-ide);dichlorozirconium;ethane

bis(4-(3,5-ditert-butylphenyl)-2,5,7-trimethyl-1H-inden-1-ide);dichlorozirconium;ethane (PubChem CID 87984254) has the molecular formula C54H71Cl2Zr-3 and a molecular weight of 882.29 g/mol. Its IUPAC name is bis(4-(3,5-ditert-butylphenyl)-2,5,7-trimethyl-1H-inden-1-ide);dichlorozirconium;ethane.

Molecular Properties

Compound Namebis(4-(3,5-ditert-butylphenyl)-2,5,7-trimethyl-1H-inden-1-ide);dichlorozirconium;ethane
PubChem CID87984254
Molecular FormulaC54H71Cl2Zr-3
Molecular Weight882.29 g/mol
Exact Mass879.40
IUPAC Namebis(4-(3,5-ditert-butylphenyl)-2,5,7-trimethyl-1H-inden-1-ide);dichlorozirconium;ethane
SMILESCc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C)cc(C)c2[cH-]1.Cc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C)cc(C)c2[cH-]1.Cl[Zr]Cl.[CH2-]C
InChIInChI=1S/2C26H33.C2H5.2ClH.Zr/c2*1-16-10-22-17(2)12-18(3)24(23(22)11-16)19-13-20(25(4,5)6)15-21(14-19)26(7,8)9;1-2;;;/h2*10-15H,1-9H3;1H2,2H3;2*1H;/q3*-1;;;+2/p-2
InChIKeyGWHWQTYKBAYRBW-UHFFFAOYSA-L
XLogP17.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.29
LogP ≤ 517.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-(3,5-ditert-butylphenyl)-2,5,7-trimethyl-1H-inden-1-ide);dichlorozirconium;ethane?
The IUPAC name of bis(4-(3,5-ditert-butylphenyl)-2,5,7-trimethyl-1H-inden-1-ide);dichlorozirconium;ethane (CID 87984254) is bis(4-(3,5-ditert-butylphenyl)-2,5,7-trimethyl-1H-inden-1-ide);dichlorozirconium;ethane.
What is the SMILES notation for bis(4-(3,5-ditert-butylphenyl)-2,5,7-trimethyl-1H-inden-1-ide);dichlorozirconium;ethane?
The canonical SMILES for bis(4-(3,5-ditert-butylphenyl)-2,5,7-trimethyl-1H-inden-1-ide);dichlorozirconium;ethane is Cc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C)cc(C)c2[cH-]1.Cc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C)cc(C)c2[cH-]1.Cl[Zr]Cl.[CH2-]C.
What is the InChIKey of bis(4-(3,5-ditert-butylphenyl)-2,5,7-trimethyl-1H-inden-1-ide);dichlorozirconium;ethane?
The InChIKey is GWHWQTYKBAYRBW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H33.C2H5.2ClH.Zr/c2*1-16-10-22-17(2)12-18(3)24(23(22)11-16)19-13-20(25(4,5)6)15-21(14-19)26(7,8)9;1-2;;;/h2*10-15H,1-9H3;1H2,2H3;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of bis(4-(3,5-ditert-butylphenyl)-2,5,7-trimethyl-1H-inden-1-ide);dichlorozirconium;ethane?
bis(4-(3,5-ditert-butylphenyl)-2,5,7-trimethyl-1H-inden-1-ide);dichlorozirconium;ethane has a molecular weight of 882.29 g/mol, XLogP of 17.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(3,5-ditert-butylphenyl)-2,5,7-trimethyl-1H-inden-1-ide);dichlorozirconium;ethane is sourced from PubChem (CID 87984254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).