dichloro(propan-2-ylidene)zirconium;bis(2,4,7-trimethyl-1H-inden-1-ide)

C27H32Cl2Zr-2 — CID 87482174

IUPACdichloro(propan-2-ylidene)zirconium;bis(2,4,7-trimethyl-1H-inden-1-ide)
SMILESCC(C)=[Zr](Cl)Cl.Cc1cc2c(C)ccc(C)c2[cH-]1.Cc1cc2c(C)ccc(C)c2[cH-]1
InChIInChI=1S/2C12H13.C3H6.2ClH.Zr/c2*1-8-6-11-9(2)4-5-10(3)12(11)7-8;1-3-2;;;/h2*4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUDYNEPOOAWDMQD-UHFFFAOYSA-L
MW518.68 g/mol
LogP9.09
Rot. Bonds

About dichloro(propan-2-ylidene)zirconium;bis(2,4,7-trimethyl-1H-inden-1-ide)

dichloro(propan-2-ylidene)zirconium;bis(2,4,7-trimethyl-1H-inden-1-ide) (PubChem CID 87482174) has the molecular formula C27H32Cl2Zr-2 and a molecular weight of 518.68 g/mol. Its IUPAC name is dichloro(propan-2-ylidene)zirconium;bis(2,4,7-trimethyl-1H-inden-1-ide).

Molecular Properties

Compound Namedichloro(propan-2-ylidene)zirconium;bis(2,4,7-trimethyl-1H-inden-1-ide)
PubChem CID87482174
Molecular FormulaC27H32Cl2Zr-2
Molecular Weight518.68 g/mol
Exact Mass516.09
IUPAC Namedichloro(propan-2-ylidene)zirconium;bis(2,4,7-trimethyl-1H-inden-1-ide)
SMILESCC(C)=[Zr](Cl)Cl.Cc1cc2c(C)ccc(C)c2[cH-]1.Cc1cc2c(C)ccc(C)c2[cH-]1
InChIInChI=1S/2C12H13.C3H6.2ClH.Zr/c2*1-8-6-11-9(2)4-5-10(3)12(11)7-8;1-3-2;;;/h2*4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUDYNEPOOAWDMQD-UHFFFAOYSA-L
XLogP9.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 59.09
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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CID 9150
2-Methylfluoranthene
CID 35702
3-Methylfluoranthene
CID 15565
Aceanthrylene, 1,2-dihydro-
CID 160539
2-Methylfluorene
CID 15026
2-Ethyl-9H-fluorene
CID 274939
3'-Methyl-1,2-cyclopentenophenanthrene
CID 196984
2,3-Dimethylfluorene
CID 20734
1-Methyl-5-phenyl-2,3-dihydro-1H-indene
CID 3054951

Frequently Asked Questions

What is the IUPAC name of dichloro(propan-2-ylidene)zirconium;bis(2,4,7-trimethyl-1H-inden-1-ide)?
The IUPAC name of dichloro(propan-2-ylidene)zirconium;bis(2,4,7-trimethyl-1H-inden-1-ide) (CID 87482174) is dichloro(propan-2-ylidene)zirconium;bis(2,4,7-trimethyl-1H-inden-1-ide).
What is the SMILES notation for dichloro(propan-2-ylidene)zirconium;bis(2,4,7-trimethyl-1H-inden-1-ide)?
The canonical SMILES for dichloro(propan-2-ylidene)zirconium;bis(2,4,7-trimethyl-1H-inden-1-ide) is CC(C)=[Zr](Cl)Cl.Cc1cc2c(C)ccc(C)c2[cH-]1.Cc1cc2c(C)ccc(C)c2[cH-]1.
What is the InChIKey of dichloro(propan-2-ylidene)zirconium;bis(2,4,7-trimethyl-1H-inden-1-ide)?
The InChIKey is UDYNEPOOAWDMQD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H13.C3H6.2ClH.Zr/c2*1-8-6-11-9(2)4-5-10(3)12(11)7-8;1-3-2;;;/h2*4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dichloro(propan-2-ylidene)zirconium;bis(2,4,7-trimethyl-1H-inden-1-ide)?
dichloro(propan-2-ylidene)zirconium;bis(2,4,7-trimethyl-1H-inden-1-ide) has a molecular weight of 518.68 g/mol, XLogP of 9.09, 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;bis(2,4,7-trimethyl-1H-inden-1-ide) is sourced from PubChem (CID 87482174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).