bis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium

C43H48Cl2Zr-2 — CID 173212904

IUPACbis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium
SMILESCC(C)=[Zr](Cl)Cl.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1
InChIInChI=1S/2C20H21.C3H6.2ClH.Zr/c2*1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;1-3-2;;;/h2*5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyNTYOVOHDHYGPAO-UHFFFAOYSA-L
MW726.99 g/mol
LogP13.79
Rot. Bonds2

About bis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium

bis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium (PubChem CID 173212904) has the molecular formula C43H48Cl2Zr-2 and a molecular weight of 726.99 g/mol. Its IUPAC name is bis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium.

Molecular Properties

Compound Namebis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium
PubChem CID173212904
Molecular FormulaC43H48Cl2Zr-2
Molecular Weight726.99 g/mol
Exact Mass724.22
IUPAC Namebis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium
SMILESCC(C)=[Zr](Cl)Cl.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1
InChIInChI=1S/2C20H21.C3H6.2ClH.Zr/c2*1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;1-3-2;;;/h2*5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyNTYOVOHDHYGPAO-UHFFFAOYSA-L
XLogP13.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.99
LogP ≤ 513.79
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

4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879324
4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium
CID 154511524
4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 158605448
dichlorozirconium;2-methyl-4-(4-methylphenyl)-1H-inden-1-ide
CID 173228625
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
CID 173098186
CID 173098186
dichloro(dimethylsilylidene)hafnium;bis(2-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide)
CID 173305049
4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;2,5-dimethyl-1-propan-2-ylidene-6H-cyclopenta[b]thiophene;zirconium(3+);dichloride
CID 173198772
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
bis(4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenehafnium(2+)
CID 150174113
dichlorozirconium;2-methyl-4-phenyl-1H-inden-1-ide
CID 173091185
CID 173098301
CID 173098301

Frequently Asked Questions

What is the IUPAC name of bis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium?
The IUPAC name of bis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium (CID 173212904) is bis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium.
What is the SMILES notation for bis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium?
The canonical SMILES for bis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium is CC(C)=[Zr](Cl)Cl.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.
What is the InChIKey of bis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium?
The InChIKey is NTYOVOHDHYGPAO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H21.C3H6.2ClH.Zr/c2*1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;1-3-2;;;/h2*5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium?
bis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium has a molecular weight of 726.99 g/mol, XLogP of 13.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium is sourced from PubChem (CID 173212904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).