bis(2-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium

C34H48O2Zr — CID 22676230

IUPACbis(2-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium
SMILESCC(C)c1ccccc1O.CC(C)c1ccccc1O.CC1=CCC(C)=C1C.CC1=CCC(C)=C1C.[Zr]
InChIInChI=1S/2C9H12O.2C8H12.Zr/c2*1-7(2)8-5-3-4-6-9(8)10;2*1-6-4-5-7(2)8(6)3;/h2*3-7,10H,1-2H3;2*4H,5H2,1-3H3;
InChIKeyMKPBWSHKWZZMOS-UHFFFAOYSA-N
MW579.98 g/mol
LogP10.37
Rot. Bonds2

About bis(2-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium

bis(2-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium (PubChem CID 22676230) has the molecular formula C34H48O2Zr and a molecular weight of 579.98 g/mol. Its IUPAC name is bis(2-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium.

Molecular Properties

Compound Namebis(2-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium
PubChem CID22676230
Molecular FormulaC34H48O2Zr
Molecular Weight579.98 g/mol
Exact Mass578.27
IUPAC Namebis(2-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium
SMILESCC(C)c1ccccc1O.CC(C)c1ccccc1O.CC1=CCC(C)=C1C.CC1=CCC(C)=C1C.[Zr]
InChIInChI=1S/2C9H12O.2C8H12.Zr/c2*1-7(2)8-5-3-4-6-9(8)10;2*1-6-4-5-7(2)8(6)3;/h2*3-7,10H,1-2H3;2*4H,5H2,1-3H3;
InChIKeyMKPBWSHKWZZMOS-UHFFFAOYSA-N
XLogP10.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.98
LogP ≤ 510.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(2-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium?
The IUPAC name of bis(2-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium (CID 22676230) is bis(2-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium.
What is the SMILES notation for bis(2-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium?
The canonical SMILES for bis(2-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium is CC(C)c1ccccc1O.CC(C)c1ccccc1O.CC1=CCC(C)=C1C.CC1=CCC(C)=C1C.[Zr].
What is the InChIKey of bis(2-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium?
The InChIKey is MKPBWSHKWZZMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12O.2C8H12.Zr/c2*1-7(2)8-5-3-4-6-9(8)10;2*1-6-4-5-7(2)8(6)3;/h2*3-7,10H,1-2H3;2*4H,5H2,1-3H3;.
What are the key properties of bis(2-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium?
bis(2-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium has a molecular weight of 579.98 g/mol, XLogP of 10.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium is sourced from PubChem (CID 22676230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).