2-bromoindeno[1,2-b]thiophen-2-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride

C16H11BrCl2SZr — CID 87162122

IUPAC2-bromoindeno[1,2-b]thiophen-2-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESBr[c-]1cc2cc3ccccc3c-2s1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C11H6BrS.C5H5.2ClH.Zr/c12-10-6-8-5-7-3-1-2-4-9(7)11(8)13-10;1-2-4-5-3-1;;;/h1-6H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyRSLKHAFAMPJLGQ-UHFFFAOYSA-L
MW477.37 g/mol
LogP-0.20
Rot. Bonds

About 2-bromoindeno[1,2-b]thiophen-2-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride

2-bromoindeno[1,2-b]thiophen-2-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 87162122) has the molecular formula C16H11BrCl2SZr and a molecular weight of 477.37 g/mol. Its IUPAC name is 2-bromoindeno[1,2-b]thiophen-2-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

Compound Name2-bromoindeno[1,2-b]thiophen-2-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride
PubChem CID87162122
Molecular FormulaC16H11BrCl2SZr
Molecular Weight477.37 g/mol
Exact Mass473.82
IUPAC Name2-bromoindeno[1,2-b]thiophen-2-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESBr[c-]1cc2cc3ccccc3c-2s1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C11H6BrS.C5H5.2ClH.Zr/c12-10-6-8-5-7-3-1-2-4-9(7)11(8)13-10;1-2-4-5-3-1;;;/h1-6H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyRSLKHAFAMPJLGQ-UHFFFAOYSA-L
XLogP-0.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromoindeno[1,2-b]thiophen-2-ide;cyclopenta-1,3-diene;zirconium(4+);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

bis(cyclopenta-1,3-diene);naphthalene;nickel(2+)
CID 174807203
cyclopenta-1,3-diene;zirconium(4+);tetrachloride
CID 173166771
bis(1,1'-biphenyl);cyclopenta-1,3-diene;iron
CID 173207547
1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+)
CID 158996763
cyclopenta-1,3-diene;1-methyl-2-phenylinden-1-ide;zirconium(2+);dichloride
CID 22283832
cyclopenta-1,3-diene;9H-fluoren-9-ide;titanium(4+);dichloride
CID 87101437
cyclopenta-1,3-diene;1,3-dimethylinden-1-ide;zirconium(2+)
CID 173176184
CID 87448005
CID 87448005
cyclopenta-1,3-diene;zirconium(4+)
CID 22421333
bromobenzene;cyclopenta-1,3-diene;zirconium
CID 174293313
cyclopenta-1,3-diene;2-methyl-1H-inden-1-ide;zirconium(4+);difluoride
CID 87786094
cyclopenta-1,3-diene;9H-fluoren-9-ide;methylidenezirconium(2+);dichloride
CID 87327978

Frequently Asked Questions

What is the IUPAC name of 2-bromoindeno[1,2-b]thiophen-2-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride?
The IUPAC name of 2-bromoindeno[1,2-b]thiophen-2-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride (CID 87162122) is 2-bromoindeno[1,2-b]thiophen-2-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride.
What is the SMILES notation for 2-bromoindeno[1,2-b]thiophen-2-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride?
The canonical SMILES for 2-bromoindeno[1,2-b]thiophen-2-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride is Br[c-]1cc2cc3ccccc3c-2s1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 2-bromoindeno[1,2-b]thiophen-2-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride?
The InChIKey is RSLKHAFAMPJLGQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H6BrS.C5H5.2ClH.Zr/c12-10-6-8-5-7-3-1-2-4-9(7)11(8)13-10;1-2-4-5-3-1;;;/h1-6H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-bromoindeno[1,2-b]thiophen-2-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride?
2-bromoindeno[1,2-b]thiophen-2-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride has a molecular weight of 477.37 g/mol, XLogP of -0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoindeno[1,2-b]thiophen-2-ide;cyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 87162122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).