bis(4-chlorophenol);3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(2+)

C34H30Cl2O2Zr — CID 87777635

IUPACbis(4-chlorophenol);3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(2+)
SMILESCc1c(CCc2[cH-]c3ccccc3c2C)[cH-]c2ccccc12.Oc1ccc(Cl)cc1.Oc1ccc(Cl)cc1.[Zr+2]
InChIInChI=1S/C22H20.2C6H5ClO.Zr/c1-15-17(13-19-7-3-5-9-21(15)19)11-12-18-14-20-8-4-6-10-22(20)16(18)2;2*7-5-1-3-6(8)4-2-5;/h3-10,13-14H,11-12H2,1-2H3;2*1-4,8H;/q-2;;;+2
InChIKeyPQZYEVGLYIKALI-UHFFFAOYSA-N
MW632.74 g/mol
LogP9.92
Rot. Bonds3

About bis(4-chlorophenol);3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(2+)

bis(4-chlorophenol);3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(2+) (PubChem CID 87777635) has the molecular formula C34H30Cl2O2Zr and a molecular weight of 632.74 g/mol. Its IUPAC name is bis(4-chlorophenol);3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(2+).

Molecular Properties

Compound Namebis(4-chlorophenol);3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(2+)
PubChem CID87777635
Molecular FormulaC34H30Cl2O2Zr
Molecular Weight632.74 g/mol
Exact Mass630.07
IUPAC Namebis(4-chlorophenol);3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(2+)
SMILESCc1c(CCc2[cH-]c3ccccc3c2C)[cH-]c2ccccc12.Oc1ccc(Cl)cc1.Oc1ccc(Cl)cc1.[Zr+2]
InChIInChI=1S/C22H20.2C6H5ClO.Zr/c1-15-17(13-19-7-3-5-9-21(15)19)11-12-18-14-20-8-4-6-10-22(20)16(18)2;2*7-5-1-3-6(8)4-2-5;/h3-10,13-14H,11-12H2,1-2H3;2*1-4,8H;/q-2;;;+2
InChIKeyPQZYEVGLYIKALI-UHFFFAOYSA-N
XLogP9.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.74
LogP ≤ 59.92
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

bis(4-chlorophenol);bis(9H-fluoren-9-ide);zirconium(2+)
CID 87775583
3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride
CID 22601087
CID 172774837
CID 172774837
4-chlorophenol
CID 4684
bis(4-chlorophenol);chromium
CID 152534645
ethane;bis(9H-fluoren-9-ide);zirconium(2+)
CID 23215639
4-chlorophenol;methoxymethane
CID 23617160
magnesium;4-chlorophenol;hydride
CID 174509814
CID 158346014
CID 158346014
2-chloro-3-ethylphenol;2-chloro-3-methylphenol;2-chlorophenol;4-chlorophenol
CID 174431757
2-(4-chlorophenyl)-3-(4-hydroxyphenyl)quinazolin-4-one
CID 23854030
4-chlorophenol;3,5-dimethylphenol
CID 160790221

Frequently Asked Questions

What is the IUPAC name of bis(4-chlorophenol);3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(2+)?
The IUPAC name of bis(4-chlorophenol);3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(2+) (CID 87777635) is bis(4-chlorophenol);3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(2+).
What is the SMILES notation for bis(4-chlorophenol);3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(2+)?
The canonical SMILES for bis(4-chlorophenol);3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(2+) is Cc1c(CCc2[cH-]c3ccccc3c2C)[cH-]c2ccccc12.Oc1ccc(Cl)cc1.Oc1ccc(Cl)cc1.[Zr+2].
What is the InChIKey of bis(4-chlorophenol);3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(2+)?
The InChIKey is PQZYEVGLYIKALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20.2C6H5ClO.Zr/c1-15-17(13-19-7-3-5-9-21(15)19)11-12-18-14-20-8-4-6-10-22(20)16(18)2;2*7-5-1-3-6(8)4-2-5;/h3-10,13-14H,11-12H2,1-2H3;2*1-4,8H;/q-2;;;+2.
What are the key properties of bis(4-chlorophenol);3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(2+)?
bis(4-chlorophenol);3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(2+) has a molecular weight of 632.74 g/mol, XLogP of 9.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorophenol);3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(2+) is sourced from PubChem (CID 87777635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).