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

C38H43Cl2SSiZr — CID 173072787

IUPAC1-[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
SMILESCC(C)c1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.CC1=C2c3sccc3C1[Si]2(C)C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C28H31.C10H12SSi.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;1-6-9-7-4-5-11-8(7)10(6)12(9,2)3;;;/h3-9,13-14,18-21H,10-12,15-17H2,1-2H3;4-5,9H,1-3H3;2*1H;/q-1;;;;+3/p-2
InChIKeyGDJQGTGAAPSLDF-UHFFFAOYSA-L
MW722.05 g/mol
LogP5.24
Rot. Bonds3

About 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

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 (PubChem CID 173072787) has the molecular formula C38H43Cl2SSiZr and a molecular weight of 722.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID173072787
Molecular FormulaC38H43Cl2SSiZr
Molecular Weight722.05 g/mol
Exact Mass719.13
IUPAC Name1-[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
SMILESCC(C)c1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.CC1=C2c3sccc3C1[Si]2(C)C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C28H31.C10H12SSi.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;1-6-9-7-4-5-11-8(7)10(6)12(9,2)3;;;/h3-9,13-14,18-21H,10-12,15-17H2,1-2H3;4-5,9H,1-3H3;2*1H;/q-1;;;;+3/p-2
InChIKeyGDJQGTGAAPSLDF-UHFFFAOYSA-L
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.05
LogP ≤ 55.24
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;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.CC1=C2c3sccc3C1[Si]2(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;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium(3+);dichloride?
The InChIKey is GDJQGTGAAPSLDF-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H31.C10H12SSi.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;1-6-9-7-4-5-11-8(7)10(6)12(9,2)3;;;/h3-9,13-14,18-21H,10-12,15-17H2,1-2H3;4-5,9H,1-3H3;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;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium(3+);dichloride?
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 has a molecular weight of 722.05 g/mol, XLogP of 5.24, 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;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium(3+);dichloride is sourced from PubChem (CID 173072787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).