bis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride

C46H44Cl2Zr2-2 — CID 18355811

IUPACbis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride
SMILESCC(=[Zr+2])c1ccccc1.CC(=[Zr+2])c1ccccc1.CC1=CC[C-]=C1.CC1=CC[C-]=C1.[Cl-].[Cl-].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.2C8H8.2C6H7.2ClH.2Zr/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-2-8-6-4-3-5-7-8;2*1-6-4-2-3-5-6;;;;/h2*1-7H;2*3-7H,1H3;2*4-5H,2H2,1H3;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2
InChIKeySZJCHVALRNYPAU-UHFFFAOYSA-L
MW850.21 g/mol
LogP6.06
Rot. Bonds2

About bis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride

bis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride (PubChem CID 18355811) has the molecular formula C46H44Cl2Zr2-2 and a molecular weight of 850.21 g/mol. Its IUPAC name is bis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride.

Molecular Properties

Compound Namebis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride
PubChem CID18355811
Molecular FormulaC46H44Cl2Zr2-2
Molecular Weight850.21 g/mol
Exact Mass846.09
IUPAC Namebis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride
SMILESCC(=[Zr+2])c1ccccc1.CC(=[Zr+2])c1ccccc1.CC1=CC[C-]=C1.CC1=CC[C-]=C1.[Cl-].[Cl-].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.2C8H8.2C6H7.2ClH.2Zr/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-2-8-6-4-3-5-7-8;2*1-6-4-2-3-5-6;;;;/h2*1-7H;2*3-7H,1H3;2*4-5H,2H2,1H3;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2
InChIKeySZJCHVALRNYPAU-UHFFFAOYSA-L
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.21
LogP ≤ 56.06
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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Related Compounds

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benzhydrylidenehafnium(2+);bis(1H-inden-1-ide);dichloride
CID 18358747
2-tert-butylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide;dichloride
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CID 90272106
CID 90272106

Frequently Asked Questions

What is the IUPAC name of bis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride?
The IUPAC name of bis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride (CID 18355811) is bis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride.
What is the SMILES notation for bis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride?
The canonical SMILES for bis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride is CC(=[Zr+2])c1ccccc1.CC(=[Zr+2])c1ccccc1.CC1=CC[C-]=C1.CC1=CC[C-]=C1.[Cl-].[Cl-].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of bis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride?
The InChIKey is SZJCHVALRNYPAU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H7.2C8H8.2C6H7.2ClH.2Zr/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-2-8-6-4-3-5-7-8;2*1-6-4-2-3-5-6;;;;/h2*1-7H;2*3-7H,1H3;2*4-5H,2H2,1H3;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2.
What are the key properties of bis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride?
bis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride has a molecular weight of 850.21 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride is sourced from PubChem (CID 18355811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).