benzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride

C31H36Cl2Zr-2 — CID 21465836

IUPACbenzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride
SMILESCC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10.2C9H13.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-6-5-7(2)9(4)8(6)3;;;/h1-10H;2*6H,1-4H3;2*1H;/q;2*-1;;;+2/p-2
InChIKeyRVWJLDHKYCGOJS-UHFFFAOYSA-L
MW570.76 g/mol
LogP2.25
Rot. Bonds2

About benzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride

benzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride (PubChem CID 21465836) has the molecular formula C31H36Cl2Zr-2 and a molecular weight of 570.76 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride
PubChem CID21465836
Molecular FormulaC31H36Cl2Zr-2
Molecular Weight570.76 g/mol
Exact Mass568.13
IUPAC Namebenzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride
SMILESCC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10.2C9H13.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-6-5-7(2)9(4)8(6)3;;;/h1-10H;2*6H,1-4H3;2*1H;/q;2*-1;;;+2/p-2
InChIKeyRVWJLDHKYCGOJS-UHFFFAOYSA-L
XLogP2.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.76
LogP ≤ 52.25
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 benzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride (CID 21465836) is benzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride is CC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride?
The InChIKey is RVWJLDHKYCGOJS-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H10.2C9H13.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-6-5-7(2)9(4)8(6)3;;;/h1-10H;2*6H,1-4H3;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride?
benzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride has a molecular weight of 570.76 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride is sourced from PubChem (CID 21465836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).