bis(4-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+)

C34H46O2Zr — CID 87844894

IUPACbis(4-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+)
SMILESCC(C)c1ccc(O)cc1.CC(C)c1ccc(O)cc1.CC1=[C-]CC(C)=C1C.CC1=[C-]CC(C)=C1C.[Zr+2]
InChIInChI=1S/2C9H12O.2C8H11.Zr/c2*1-7(2)8-3-5-9(10)6-4-8;2*1-6-4-5-7(2)8(6)3;/h2*3-7,10H,1-2H3;2*4H2,1-3H3;/q;;2*-1;+2
InChIKeyHDNDYKUFLIUOCS-UHFFFAOYSA-N
MW577.96 g/mol
LogP9.98
Rot. Bonds2

About bis(4-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+)

bis(4-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+) (PubChem CID 87844894) has the molecular formula C34H46O2Zr and a molecular weight of 577.96 g/mol. Its IUPAC name is bis(4-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+).

Molecular Properties

Compound Namebis(4-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+)
PubChem CID87844894
Molecular FormulaC34H46O2Zr
Molecular Weight577.96 g/mol
Exact Mass576.25
IUPAC Namebis(4-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+)
SMILESCC(C)c1ccc(O)cc1.CC(C)c1ccc(O)cc1.CC1=[C-]CC(C)=C1C.CC1=[C-]CC(C)=C1C.[Zr+2]
InChIInChI=1S/2C9H12O.2C8H11.Zr/c2*1-7(2)8-3-5-9(10)6-4-8;2*1-6-4-5-7(2)8(6)3;/h2*3-7,10H,1-2H3;2*4H2,1-3H3;/q;;2*-1;+2
InChIKeyHDNDYKUFLIUOCS-UHFFFAOYSA-N
XLogP9.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.96
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methane;4-propan-2-ylphenol
CID 159328733
CID 174824648
CID 174824648
4-[(4-hydroxyphenyl)-(4-propan-2-ylphenyl)methyl]phenol
CID 22648594
4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]phenol
CID 122603280
4-(4-propan-2-ylanilino)phenol
CID 21326552
ethane;methanol;4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenol
CID 144897116
4-[1-(4-hydroxyphenyl)ethyl]phenol
CID 608116
4-propan-2-ylphenol;trifluoromethanesulfonate
CID 91607276
4-(2-methyl-5-propan-2-ylphenyl)phenol
CID 151746189
4-[1-(4-methylphenyl)ethyl]phenol
CID 23036862
4-[(1R)-1-fluoroethyl]phenol
CID 124547590
ethane;phenol;1-phenyl-4-propan-2-ylbenzene
CID 159836751

Frequently Asked Questions

What is the IUPAC name of bis(4-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+)?
The IUPAC name of bis(4-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+) (CID 87844894) is bis(4-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+).
What is the SMILES notation for bis(4-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+)?
The canonical SMILES for bis(4-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+) is CC(C)c1ccc(O)cc1.CC(C)c1ccc(O)cc1.CC1=[C-]CC(C)=C1C.CC1=[C-]CC(C)=C1C.[Zr+2].
What is the InChIKey of bis(4-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+)?
The InChIKey is HDNDYKUFLIUOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12O.2C8H11.Zr/c2*1-7(2)8-3-5-9(10)6-4-8;2*1-6-4-5-7(2)8(6)3;/h2*3-7,10H,1-2H3;2*4H2,1-3H3;/q;;2*-1;+2.
What are the key properties of bis(4-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+)?
bis(4-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+) has a molecular weight of 577.96 g/mol, XLogP of 9.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-propan-2-ylphenol);bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+) is sourced from PubChem (CID 87844894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).