4-(4-tert-butylphenyl)-1H-inden-1-ide;2,2,4-trimethyl-5-phospha-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(3+);dichloride

C29H30Cl2PSiZr — CID 173245859

IUPAC4-(4-tert-butylphenyl)-1H-inden-1-ide;2,2,4-trimethyl-5-phospha-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(3+);dichloride
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]ccc23)cc1.CC1=PC2=CC=C3C2=C1[Si]3(C)C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C19H19.C10H11PSi.2ClH.Zr/c1-19(2,3)16-12-10-15(11-13-16)18-9-5-7-14-6-4-8-17(14)18;1-6-10-9-7(11-6)4-5-8(9)12(10,2)3;;;/h4-13H,1-3H3;4-5H,1-3H3;2*1H;/q-1;;;;+3/p-2
InChIKeyLXTAUEXONXUFTL-UHFFFAOYSA-L
MW599.75 g/mol
LogP2.59
Rot. Bonds1

About 4-(4-tert-butylphenyl)-1H-inden-1-ide;2,2,4-trimethyl-5-phospha-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(3+);dichloride

4-(4-tert-butylphenyl)-1H-inden-1-ide;2,2,4-trimethyl-5-phospha-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(3+);dichloride (PubChem CID 173245859) has the molecular formula C29H30Cl2PSiZr and a molecular weight of 599.75 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1H-inden-1-ide;2,2,4-trimethyl-5-phospha-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(3+);dichloride.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-1H-inden-1-ide;2,2,4-trimethyl-5-phospha-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(3+);dichloride
PubChem CID173245859
Molecular FormulaC29H30Cl2PSiZr
Molecular Weight599.75 g/mol
Exact Mass597.03
IUPAC Name4-(4-tert-butylphenyl)-1H-inden-1-ide;2,2,4-trimethyl-5-phospha-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(3+);dichloride
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]ccc23)cc1.CC1=PC2=CC=C3C2=C1[Si]3(C)C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C19H19.C10H11PSi.2ClH.Zr/c1-19(2,3)16-12-10-15(11-13-16)18-9-5-7-14-6-4-8-17(14)18;1-6-10-9-7(11-6)4-5-8(9)12(10,2)3;;;/h4-13H,1-3H3;4-5H,1-3H3;2*1H;/q-1;;;;+3/p-2
InChIKeyLXTAUEXONXUFTL-UHFFFAOYSA-L
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.75
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-(4-tert-butylphenyl)-1H-inden-1-ide;2,2,4-trimethyl-5-phospha-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(3+);dichloride with MolForge

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Related Compounds

4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride
CID 22990524
lithium 4-(3,5-ditert-butylphenyl)-1H-inden-1-ide
CID 22023038
3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium
CID 152512342
CID 173246133
CID 173246133
CID 173246039
CID 173246039
4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879324
dimethylsilylidenezirconium(2+);4-methyl-1H-inden-1-ide;4-phenyl-1H-inden-1-ide;dichloride
CID 18369813
bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride
CID 18420823
bis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium
CID 173212904
dichloro(ethylidene)titanium;bis(4-phenyl-1H-inden-1-ide)
CID 87903675
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
CID 173246401
CID 173246401

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1H-inden-1-ide;2,2,4-trimethyl-5-phospha-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(3+);dichloride?
The IUPAC name of 4-(4-tert-butylphenyl)-1H-inden-1-ide;2,2,4-trimethyl-5-phospha-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(3+);dichloride (CID 173245859) is 4-(4-tert-butylphenyl)-1H-inden-1-ide;2,2,4-trimethyl-5-phospha-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(3+);dichloride.
What is the SMILES notation for 4-(4-tert-butylphenyl)-1H-inden-1-ide;2,2,4-trimethyl-5-phospha-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(3+);dichloride?
The canonical SMILES for 4-(4-tert-butylphenyl)-1H-inden-1-ide;2,2,4-trimethyl-5-phospha-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(3+);dichloride is CC(C)(C)c1ccc(-c2cccc3[cH-]ccc23)cc1.CC1=PC2=CC=C3C2=C1[Si]3(C)C.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 4-(4-tert-butylphenyl)-1H-inden-1-ide;2,2,4-trimethyl-5-phospha-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(3+);dichloride?
The InChIKey is LXTAUEXONXUFTL-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H19.C10H11PSi.2ClH.Zr/c1-19(2,3)16-12-10-15(11-13-16)18-9-5-7-14-6-4-8-17(14)18;1-6-10-9-7(11-6)4-5-8(9)12(10,2)3;;;/h4-13H,1-3H3;4-5H,1-3H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of 4-(4-tert-butylphenyl)-1H-inden-1-ide;2,2,4-trimethyl-5-phospha-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(3+);dichloride?
4-(4-tert-butylphenyl)-1H-inden-1-ide;2,2,4-trimethyl-5-phospha-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(3+);dichloride has a molecular weight of 599.75 g/mol, XLogP of 2.59, 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)-1H-inden-1-ide;2,2,4-trimethyl-5-phospha-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium(3+);dichloride is sourced from PubChem (CID 173245859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).