1-benzyl-2-(3,5-ditert-butylphenyl)-1,3-dihydroinden-3-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(4+);dichloride

C47H42Cl2F6Zr — CID 18406165

IUPAC1-benzyl-2-(3,5-ditert-butylphenyl)-1,3-dihydroinden-3-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(4+);dichloride
SMILESCC(C)(C)c1cc(C2=[C-]c3ccccc3C2Cc2ccccc2)cc(C(C)(C)C)c1.FC(F)(F)c1cc(-c2cc3ccccc3[cH-]2)cc(C(F)(F)F)c1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C30H33.C17H9F6.2ClH.Zr/c1-29(2,3)24-17-23(18-25(20-24)30(4,5)6)27-19-22-14-10-11-15-26(22)28(27)16-21-12-8-7-9-13-21;18-16(19,20)14-7-13(8-15(9-14)17(21,22)23)12-5-10-3-1-2-4-11(10)6-12;;;/h7-15,17-18,20,28H,16H2,1-6H3;1-9H;2*1H;/q2*-1;;;+4/p-2
InChIKeyRUHWTKWNPKCTNG-UHFFFAOYSA-L
MW882.97 g/mol
LogP8.13
Rot. Bonds4

About 1-benzyl-2-(3,5-ditert-butylphenyl)-1,3-dihydroinden-3-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(4+);dichloride

1-benzyl-2-(3,5-ditert-butylphenyl)-1,3-dihydroinden-3-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(4+);dichloride (PubChem CID 18406165) has the molecular formula C47H42Cl2F6Zr and a molecular weight of 882.97 g/mol. Its IUPAC name is 1-benzyl-2-(3,5-ditert-butylphenyl)-1,3-dihydroinden-3-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name1-benzyl-2-(3,5-ditert-butylphenyl)-1,3-dihydroinden-3-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(4+);dichloride
PubChem CID18406165
Molecular FormulaC47H42Cl2F6Zr
Molecular Weight882.97 g/mol
Exact Mass880.16
IUPAC Name1-benzyl-2-(3,5-ditert-butylphenyl)-1,3-dihydroinden-3-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(4+);dichloride
SMILESCC(C)(C)c1cc(C2=[C-]c3ccccc3C2Cc2ccccc2)cc(C(C)(C)C)c1.FC(F)(F)c1cc(-c2cc3ccccc3[cH-]2)cc(C(F)(F)F)c1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C30H33.C17H9F6.2ClH.Zr/c1-29(2,3)24-17-23(18-25(20-24)30(4,5)6)27-19-22-14-10-11-15-26(22)28(27)16-21-12-8-7-9-13-21;18-16(19,20)14-7-13(8-15(9-14)17(21,22)23)12-5-10-3-1-2-4-11(10)6-12;;;/h7-15,17-18,20,28H,16H2,1-6H3;1-9H;2*1H;/q2*-1;;;+4/p-2
InChIKeyRUHWTKWNPKCTNG-UHFFFAOYSA-L
XLogP8.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.97
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(3,5-ditert-butylphenyl)-1,3-dihydroinden-3-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(4+);dichloride?
The IUPAC name of 1-benzyl-2-(3,5-ditert-butylphenyl)-1,3-dihydroinden-3-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(4+);dichloride (CID 18406165) is 1-benzyl-2-(3,5-ditert-butylphenyl)-1,3-dihydroinden-3-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(4+);dichloride.
What is the SMILES notation for 1-benzyl-2-(3,5-ditert-butylphenyl)-1,3-dihydroinden-3-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(4+);dichloride?
The canonical SMILES for 1-benzyl-2-(3,5-ditert-butylphenyl)-1,3-dihydroinden-3-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(4+);dichloride is CC(C)(C)c1cc(C2=[C-]c3ccccc3C2Cc2ccccc2)cc(C(C)(C)C)c1.FC(F)(F)c1cc(-c2cc3ccccc3[cH-]2)cc(C(F)(F)F)c1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 1-benzyl-2-(3,5-ditert-butylphenyl)-1,3-dihydroinden-3-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(4+);dichloride?
The InChIKey is RUHWTKWNPKCTNG-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H33.C17H9F6.2ClH.Zr/c1-29(2,3)24-17-23(18-25(20-24)30(4,5)6)27-19-22-14-10-11-15-26(22)28(27)16-21-12-8-7-9-13-21;18-16(19,20)14-7-13(8-15(9-14)17(21,22)23)12-5-10-3-1-2-4-11(10)6-12;;;/h7-15,17-18,20,28H,16H2,1-6H3;1-9H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1-benzyl-2-(3,5-ditert-butylphenyl)-1,3-dihydroinden-3-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(4+);dichloride?
1-benzyl-2-(3,5-ditert-butylphenyl)-1,3-dihydroinden-3-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(4+);dichloride has a molecular weight of 882.97 g/mol, XLogP of 8.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3,5-ditert-butylphenyl)-1,3-dihydroinden-3-ide;2-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(4+);dichloride is sourced from PubChem (CID 18406165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).