1-bromo-3,8-dihydroindeno[1,2-c]thiophen-8-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride

C24H15BrCl2S2Zr-2 — CID 87161947

IUPAC1-bromo-3,8-dihydroindeno[1,2-c]thiophen-8-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride
SMILESBrC1=C2C(=Cc3ccc[c-]c32)CS1.S=[Zr+2].[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C11H6BrS.2ClH.S.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;12-11-10-8(6-13-11)5-7-3-1-2-4-9(7)10;;;;/h1-9H;1-3,5H,6H2;2*1H;;/q2*-1;;;;+2/p-2
InChIKeySEZRKEWNYZTXHZ-UHFFFAOYSA-L
MW609.55 g/mol
LogP2.06
Rot. Bonds

About 1-bromo-3,8-dihydroindeno[1,2-c]thiophen-8-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride

1-bromo-3,8-dihydroindeno[1,2-c]thiophen-8-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride (PubChem CID 87161947) has the molecular formula C24H15BrCl2S2Zr-2 and a molecular weight of 609.55 g/mol. Its IUPAC name is 1-bromo-3,8-dihydroindeno[1,2-c]thiophen-8-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name1-bromo-3,8-dihydroindeno[1,2-c]thiophen-8-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride
PubChem CID87161947
Molecular FormulaC24H15BrCl2S2Zr-2
Molecular Weight609.55 g/mol
Exact Mass605.82
IUPAC Name1-bromo-3,8-dihydroindeno[1,2-c]thiophen-8-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride
SMILESBrC1=C2C(=Cc3ccc[c-]c32)CS1.S=[Zr+2].[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C11H6BrS.2ClH.S.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;12-11-10-8(6-13-11)5-7-3-1-2-4-9(7)10;;;;/h1-9H;1-3,5H,6H2;2*1H;;/q2*-1;;;;+2/p-2
InChIKeySEZRKEWNYZTXHZ-UHFFFAOYSA-L
XLogP2.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.55
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-3,8-dihydroindeno[1,2-c]thiophen-8-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);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-bromo-3,8-dihydroindeno[1,2-c]thiophen-8-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride?
The IUPAC name of 1-bromo-3,8-dihydroindeno[1,2-c]thiophen-8-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride (CID 87161947) is 1-bromo-3,8-dihydroindeno[1,2-c]thiophen-8-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride.
What is the SMILES notation for 1-bromo-3,8-dihydroindeno[1,2-c]thiophen-8-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride?
The canonical SMILES for 1-bromo-3,8-dihydroindeno[1,2-c]thiophen-8-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride is BrC1=C2C(=Cc3ccc[c-]c32)CS1.S=[Zr+2].[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of 1-bromo-3,8-dihydroindeno[1,2-c]thiophen-8-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride?
The InChIKey is SEZRKEWNYZTXHZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C11H6BrS.2ClH.S.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;12-11-10-8(6-13-11)5-7-3-1-2-4-9(7)10;;;;/h1-9H;1-3,5H,6H2;2*1H;;/q2*-1;;;;+2/p-2.
What are the key properties of 1-bromo-3,8-dihydroindeno[1,2-c]thiophen-8-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride?
1-bromo-3,8-dihydroindeno[1,2-c]thiophen-8-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride has a molecular weight of 609.55 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,8-dihydroindeno[1,2-c]thiophen-8-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride is sourced from PubChem (CID 87161947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).