1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;4,8,8,9-tetramethyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,4,6-tetraene;zirconium(3+);dichloride

C39H44Cl2NSiZr — CID 173072825

IUPAC1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;4,8,8,9-tetramethyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,4,6-tetraene;zirconium(3+);dichloride
SMILESCC(C)c1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.CC1=CC2=C3C(C)=C(C2=N1)[Si]3(C)C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C28H31.C11H13NSi.2ClH.Zr/c1-18(2)24-13-23-4-3-5-26(27(23)14-24)22-6-8-25(9-7-22)28-15-19-10-20(16-28)12-21(11-19)17-28;1-6-5-8-9(12-6)11-7(2)10(8)13(11,3)4;;;/h3-9,13-14,18-21H,10-12,15-17H2,1-2H3;5H,1-4H3;2*1H;/q-1;;;;+3/p-2
InChIKeyWIRKWRSWGGNXGX-UHFFFAOYSA-L
MW717.00 g/mol
LogP4.59
Rot. Bonds3

About 1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;4,8,8,9-tetramethyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,4,6-tetraene;zirconium(3+);dichloride

1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;4,8,8,9-tetramethyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,4,6-tetraene;zirconium(3+);dichloride (PubChem CID 173072825) has the molecular formula C39H44Cl2NSiZr and a molecular weight of 717.00 g/mol. Its IUPAC name is 1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;4,8,8,9-tetramethyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,4,6-tetraene;zirconium(3+);dichloride.

Molecular Properties

Compound Name1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;4,8,8,9-tetramethyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,4,6-tetraene;zirconium(3+);dichloride
PubChem CID173072825
Molecular FormulaC39H44Cl2NSiZr
Molecular Weight717.00 g/mol
Exact Mass714.17
IUPAC Name1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;4,8,8,9-tetramethyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,4,6-tetraene;zirconium(3+);dichloride
SMILESCC(C)c1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.CC1=CC2=C3C(C)=C(C2=N1)[Si]3(C)C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C28H31.C11H13NSi.2ClH.Zr/c1-18(2)24-13-23-4-3-5-26(27(23)14-24)22-6-8-25(9-7-22)28-15-19-10-20(16-28)12-21(11-19)17-28;1-6-5-8-9(12-6)11-7(2)10(8)13(11,3)4;;;/h3-9,13-14,18-21H,10-12,15-17H2,1-2H3;5H,1-4H3;2*1H;/q-1;;;;+3/p-2
InChIKeyWIRKWRSWGGNXGX-UHFFFAOYSA-L
XLogP4.59
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.00
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;4,8,8,9-tetramethyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,4,6-tetraene;zirconium(3+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride
CID 158262342
CID 87399691
CID 87399691
1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium(3+);dichloride
CID 173072787
CID 173133607
CID 173133607
dimethylsilylidenezirconium(2+);1-[4-(2-ethyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-pentan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride
CID 158781544
CID 87675020
CID 87675020
bis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride
CID 158504391
CID 173133407
CID 173133407
CID 87674428
CID 87674428
dichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane
CID 174426664
CID 87474178
CID 87474178
1-[4-(2-propan-2-yl-1H-inden-4-yl)phenyl]adamantane
CID 87399692

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;4,8,8,9-tetramethyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,4,6-tetraene;zirconium(3+);dichloride?
The IUPAC name of 1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;4,8,8,9-tetramethyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,4,6-tetraene;zirconium(3+);dichloride (CID 173072825) is 1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;4,8,8,9-tetramethyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,4,6-tetraene;zirconium(3+);dichloride.
What is the SMILES notation for 1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;4,8,8,9-tetramethyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,4,6-tetraene;zirconium(3+);dichloride?
The canonical SMILES for 1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;4,8,8,9-tetramethyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,4,6-tetraene;zirconium(3+);dichloride is CC(C)c1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.CC1=CC2=C3C(C)=C(C2=N1)[Si]3(C)C.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;4,8,8,9-tetramethyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,4,6-tetraene;zirconium(3+);dichloride?
The InChIKey is WIRKWRSWGGNXGX-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H31.C11H13NSi.2ClH.Zr/c1-18(2)24-13-23-4-3-5-26(27(23)14-24)22-6-8-25(9-7-22)28-15-19-10-20(16-28)12-21(11-19)17-28;1-6-5-8-9(12-6)11-7(2)10(8)13(11,3)4;;;/h3-9,13-14,18-21H,10-12,15-17H2,1-2H3;5H,1-4H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of 1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;4,8,8,9-tetramethyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,4,6-tetraene;zirconium(3+);dichloride?
1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;4,8,8,9-tetramethyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,4,6-tetraene;zirconium(3+);dichloride has a molecular weight of 717.00 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;4,8,8,9-tetramethyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,4,6-tetraene;zirconium(3+);dichloride is sourced from PubChem (CID 173072825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).