bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);bis(dichlorozirconium(2+));ethene;bis(1H-inden-1-ide)

C40H44Cl4Zr2 — CID 158410981

IUPACbis(2,3,3a,4-tetrahydro-1H-inden-1-ide);bis(dichlorozirconium(2+));ethene;bis(1H-inden-1-ide)
SMILESC1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.C=C.C=C.Cl[Zr+2]Cl.Cl[Zr+2]Cl.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H11.2C9H7.2C2H4.4ClH.2Zr/c4*1-2-5-9-7-3-6-8(9)4-1;2*1-2;;;;;;/h2*1-2,4,6,9H,3,5,7H2;2*1-7H;2*1-2H2;4*1H;;/q4*-1;;;;;;;2*+4/p-4
InChIKeyCKBIXYPSPHBTAI-UHFFFAOYSA-J
MW849.05 g/mol
LogP14.45
Rot. Bonds

About bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);bis(dichlorozirconium(2+));ethene;bis(1H-inden-1-ide)

bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);bis(dichlorozirconium(2+));ethene;bis(1H-inden-1-ide) (PubChem CID 158410981) has the molecular formula C40H44Cl4Zr2 and a molecular weight of 849.05 g/mol. Its IUPAC name is bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);bis(dichlorozirconium(2+));ethene;bis(1H-inden-1-ide).

Molecular Properties

Compound Namebis(2,3,3a,4-tetrahydro-1H-inden-1-ide);bis(dichlorozirconium(2+));ethene;bis(1H-inden-1-ide)
PubChem CID158410981
Molecular FormulaC40H44Cl4Zr2
Molecular Weight849.05 g/mol
Exact Mass844.03
IUPAC Namebis(2,3,3a,4-tetrahydro-1H-inden-1-ide);bis(dichlorozirconium(2+));ethene;bis(1H-inden-1-ide)
SMILESC1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.C=C.C=C.Cl[Zr+2]Cl.Cl[Zr+2]Cl.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H11.2C9H7.2C2H4.4ClH.2Zr/c4*1-2-5-9-7-3-6-8(9)4-1;2*1-2;;;;;;/h2*1-2,4,6,9H,3,5,7H2;2*1-7H;2*1-2H2;4*1H;;/q4*-1;;;;;;;2*+4/p-4
InChIKeyCKBIXYPSPHBTAI-UHFFFAOYSA-J
XLogP14.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.05
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);bis(dichlorozirconium(2+));ethene;bis(1H-inden-1-ide)?
The IUPAC name of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);bis(dichlorozirconium(2+));ethene;bis(1H-inden-1-ide) (CID 158410981) is bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);bis(dichlorozirconium(2+));ethene;bis(1H-inden-1-ide).
What is the SMILES notation for bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);bis(dichlorozirconium(2+));ethene;bis(1H-inden-1-ide)?
The canonical SMILES for bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);bis(dichlorozirconium(2+));ethene;bis(1H-inden-1-ide) is C1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.C=C.C=C.Cl[Zr+2]Cl.Cl[Zr+2]Cl.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);bis(dichlorozirconium(2+));ethene;bis(1H-inden-1-ide)?
The InChIKey is CKBIXYPSPHBTAI-UHFFFAOYSA-J. The full InChI is InChI=1S/2C9H11.2C9H7.2C2H4.4ClH.2Zr/c4*1-2-5-9-7-3-6-8(9)4-1;2*1-2;;;;;;/h2*1-2,4,6,9H,3,5,7H2;2*1-7H;2*1-2H2;4*1H;;/q4*-1;;;;;;;2*+4/p-4.
What are the key properties of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);bis(dichlorozirconium(2+));ethene;bis(1H-inden-1-ide)?
bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);bis(dichlorozirconium(2+));ethene;bis(1H-inden-1-ide) has a molecular weight of 849.05 g/mol, XLogP of 14.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);bis(dichlorozirconium(2+));ethene;bis(1H-inden-1-ide) is sourced from PubChem (CID 158410981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).