4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;2,5-dimethyl-1-propan-2-ylidene-6H-cyclopenta[b]thiophene;zirconium(3+);dichloride

C32H37Cl2SZr — CID 173198772

IUPAC4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;2,5-dimethyl-1-propan-2-ylidene-6H-cyclopenta[b]thiophene;zirconium(3+);dichloride
SMILESCC1=CC2=C(C1)S(=C(C)C)C(C)=C2.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C20H21.C12H16S.2ClH.Zr/c1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;1-8(2)13-10(4)7-11-5-9(3)6-12(11)13;;;/h5-13H,1-4H3;5,7H,6H2,1-4H3;2*1H;/q-1;;;;+3/p-2
InChIKeyXPBKSMUQHPNIBL-UHFFFAOYSA-L
MW615.85 g/mol
LogP3.83
Rot. Bonds1

About 4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;2,5-dimethyl-1-propan-2-ylidene-6H-cyclopenta[b]thiophene;zirconium(3+);dichloride

4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;2,5-dimethyl-1-propan-2-ylidene-6H-cyclopenta[b]thiophene;zirconium(3+);dichloride (PubChem CID 173198772) has the molecular formula C32H37Cl2SZr and a molecular weight of 615.85 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;2,5-dimethyl-1-propan-2-ylidene-6H-cyclopenta[b]thiophene;zirconium(3+);dichloride.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;2,5-dimethyl-1-propan-2-ylidene-6H-cyclopenta[b]thiophene;zirconium(3+);dichloride
PubChem CID173198772
Molecular FormulaC32H37Cl2SZr
Molecular Weight615.85 g/mol
Exact Mass613.10
IUPAC Name4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;2,5-dimethyl-1-propan-2-ylidene-6H-cyclopenta[b]thiophene;zirconium(3+);dichloride
SMILESCC1=CC2=C(C1)S(=C(C)C)C(C)=C2.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C20H21.C12H16S.2ClH.Zr/c1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;1-8(2)13-10(4)7-11-5-9(3)6-12(11)13;;;/h5-13H,1-4H3;5,7H,6H2,1-4H3;2*1H;/q-1;;;;+3/p-2
InChIKeyXPBKSMUQHPNIBL-UHFFFAOYSA-L
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.85
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879324
bis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium
CID 173212904
4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 158605448
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium
CID 154511524
CID 175173250
CID 175173250
dichloro(dimethylsilylidene)hafnium;bis(2-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide)
CID 173305049
bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride
CID 87996535
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
CID 173168918
CID 173168918
dichlorozirconium;2-methyl-4-(4-methylphenyl)-1H-inden-1-ide
CID 173228625

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;2,5-dimethyl-1-propan-2-ylidene-6H-cyclopenta[b]thiophene;zirconium(3+);dichloride?
The IUPAC name of 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) is 4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;2,5-dimethyl-1-propan-2-ylidene-6H-cyclopenta[b]thiophene;zirconium(3+);dichloride.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;2,5-dimethyl-1-propan-2-ylidene-6H-cyclopenta[b]thiophene;zirconium(3+);dichloride?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;2,5-dimethyl-1-propan-2-ylidene-6H-cyclopenta[b]thiophene;zirconium(3+);dichloride is CC1=CC2=C(C1)S(=C(C)C)C(C)=C2.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;2,5-dimethyl-1-propan-2-ylidene-6H-cyclopenta[b]thiophene;zirconium(3+);dichloride?
The InChIKey is XPBKSMUQHPNIBL-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H21.C12H16S.2ClH.Zr/c1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;1-8(2)13-10(4)7-11-5-9(3)6-12(11)13;;;/h5-13H,1-4H3;5,7H,6H2,1-4H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of 4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;2,5-dimethyl-1-propan-2-ylidene-6H-cyclopenta[b]thiophene;zirconium(3+);dichloride?
4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;2,5-dimethyl-1-propan-2-ylidene-6H-cyclopenta[b]thiophene;zirconium(3+);dichloride has a molecular weight of 615.85 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;2,5-dimethyl-1-propan-2-ylidene-6H-cyclopenta[b]thiophene;zirconium(3+);dichloride is sourced from PubChem (CID 173198772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).