dichloro(propan-2-ylidene)zirconium;difluorozirconium;ethane;tetrakis(4,5,6,7-tetrahydro-1H-inden-1-ide)

C41H55Cl2F2Zr2-5 — CID 87950423

IUPACdichloro(propan-2-ylidene)zirconium;difluorozirconium;ethane;tetrakis(4,5,6,7-tetrahydro-1H-inden-1-ide)
SMILESCC(C)=[Zr](Cl)Cl.F[Zr]F.[CH2-]C.c1cc2c([cH-]1)CCCC2.c1cc2c([cH-]1)CCCC2.c1cc2c([cH-]1)CCCC2.c1cc2c([cH-]1)CCCC2
InChIInChI=1S/4C9H11.C3H6.C2H5.2ClH.2FH.2Zr/c4*1-2-5-9-7-3-6-8(9)4-1;1-3-2;1-2;;;;;;/h4*3,6-7H,1-2,4-5H2;1-2H3;1H2,2H3;4*1H;;/q4*-1;;-1;;;;;2*+2/p-4
InChIKeyJEQMWKXYSABAJK-UHFFFAOYSA-J
MW839.24 g/mol
LogP12.94
Rot. Bonds

About dichloro(propan-2-ylidene)zirconium;difluorozirconium;ethane;tetrakis(4,5,6,7-tetrahydro-1H-inden-1-ide)

dichloro(propan-2-ylidene)zirconium;difluorozirconium;ethane;tetrakis(4,5,6,7-tetrahydro-1H-inden-1-ide) (PubChem CID 87950423) has the molecular formula C41H55Cl2F2Zr2-5 and a molecular weight of 839.24 g/mol. Its IUPAC name is dichloro(propan-2-ylidene)zirconium;difluorozirconium;ethane;tetrakis(4,5,6,7-tetrahydro-1H-inden-1-ide).

Molecular Properties

Compound Namedichloro(propan-2-ylidene)zirconium;difluorozirconium;ethane;tetrakis(4,5,6,7-tetrahydro-1H-inden-1-ide)
PubChem CID87950423
Molecular FormulaC41H55Cl2F2Zr2-5
Molecular Weight839.24 g/mol
Exact Mass835.18
IUPAC Namedichloro(propan-2-ylidene)zirconium;difluorozirconium;ethane;tetrakis(4,5,6,7-tetrahydro-1H-inden-1-ide)
SMILESCC(C)=[Zr](Cl)Cl.F[Zr]F.[CH2-]C.c1cc2c([cH-]1)CCCC2.c1cc2c([cH-]1)CCCC2.c1cc2c([cH-]1)CCCC2.c1cc2c([cH-]1)CCCC2
InChIInChI=1S/4C9H11.C3H6.C2H5.2ClH.2FH.2Zr/c4*1-2-5-9-7-3-6-8(9)4-1;1-3-2;1-2;;;;;;/h4*3,6-7H,1-2,4-5H2;1-2H3;1H2,2H3;4*1H;;/q4*-1;;-1;;;;;2*+2/p-4
InChIKeyJEQMWKXYSABAJK-UHFFFAOYSA-J
XLogP12.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.24
LogP ≤ 512.94
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 dichloro(propan-2-ylidene)zirconium;difluorozirconium;ethane;tetrakis(4,5,6,7-tetrahydro-1H-inden-1-ide)?
The IUPAC name of dichloro(propan-2-ylidene)zirconium;difluorozirconium;ethane;tetrakis(4,5,6,7-tetrahydro-1H-inden-1-ide) (CID 87950423) is dichloro(propan-2-ylidene)zirconium;difluorozirconium;ethane;tetrakis(4,5,6,7-tetrahydro-1H-inden-1-ide).
What is the SMILES notation for dichloro(propan-2-ylidene)zirconium;difluorozirconium;ethane;tetrakis(4,5,6,7-tetrahydro-1H-inden-1-ide)?
The canonical SMILES for dichloro(propan-2-ylidene)zirconium;difluorozirconium;ethane;tetrakis(4,5,6,7-tetrahydro-1H-inden-1-ide) is CC(C)=[Zr](Cl)Cl.F[Zr]F.[CH2-]C.c1cc2c([cH-]1)CCCC2.c1cc2c([cH-]1)CCCC2.c1cc2c([cH-]1)CCCC2.c1cc2c([cH-]1)CCCC2.
What is the InChIKey of dichloro(propan-2-ylidene)zirconium;difluorozirconium;ethane;tetrakis(4,5,6,7-tetrahydro-1H-inden-1-ide)?
The InChIKey is JEQMWKXYSABAJK-UHFFFAOYSA-J. The full InChI is InChI=1S/4C9H11.C3H6.C2H5.2ClH.2FH.2Zr/c4*1-2-5-9-7-3-6-8(9)4-1;1-3-2;1-2;;;;;;/h4*3,6-7H,1-2,4-5H2;1-2H3;1H2,2H3;4*1H;;/q4*-1;;-1;;;;;2*+2/p-4.
What are the key properties of dichloro(propan-2-ylidene)zirconium;difluorozirconium;ethane;tetrakis(4,5,6,7-tetrahydro-1H-inden-1-ide)?
dichloro(propan-2-ylidene)zirconium;difluorozirconium;ethane;tetrakis(4,5,6,7-tetrahydro-1H-inden-1-ide) has a molecular weight of 839.24 g/mol, XLogP of 12.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro(propan-2-ylidene)zirconium;difluorozirconium;ethane;tetrakis(4,5,6,7-tetrahydro-1H-inden-1-ide) is sourced from PubChem (CID 87950423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).