4-bromo-2-methyl-1H-inden-1-ide;5-methyl-3,6a-dihydrocyclopenta[b]thiophen-3-ide;zirconium(4+);dichloride

C18H15BrCl2SZr — CID 87162327

IUPAC4-bromo-2-methyl-1H-inden-1-ide;5-methyl-3,6a-dihydrocyclopenta[b]thiophen-3-ide;zirconium(4+);dichloride
SMILESCC1=CC2SC=[C-]C2=C1.Cc1cc2c(Br)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C10H8Br.C8H7S.2ClH.Zr/c1-7-5-8-3-2-4-10(11)9(8)6-7;1-6-4-7-2-3-9-8(7)5-6;;;/h2-6H,1H3;3-5,8H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyMLIFXEMJZVELPJ-UHFFFAOYSA-L
MW505.42 g/mol
LogP-0.06
Rot. Bonds

About 4-bromo-2-methyl-1H-inden-1-ide;5-methyl-3,6a-dihydrocyclopenta[b]thiophen-3-ide;zirconium(4+);dichloride

4-bromo-2-methyl-1H-inden-1-ide;5-methyl-3,6a-dihydrocyclopenta[b]thiophen-3-ide;zirconium(4+);dichloride (PubChem CID 87162327) has the molecular formula C18H15BrCl2SZr and a molecular weight of 505.42 g/mol. Its IUPAC name is 4-bromo-2-methyl-1H-inden-1-ide;5-methyl-3,6a-dihydrocyclopenta[b]thiophen-3-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name4-bromo-2-methyl-1H-inden-1-ide;5-methyl-3,6a-dihydrocyclopenta[b]thiophen-3-ide;zirconium(4+);dichloride
PubChem CID87162327
Molecular FormulaC18H15BrCl2SZr
Molecular Weight505.42 g/mol
Exact Mass501.85
IUPAC Name4-bromo-2-methyl-1H-inden-1-ide;5-methyl-3,6a-dihydrocyclopenta[b]thiophen-3-ide;zirconium(4+);dichloride
SMILESCC1=CC2SC=[C-]C2=C1.Cc1cc2c(Br)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C10H8Br.C8H7S.2ClH.Zr/c1-7-5-8-3-2-4-10(11)9(8)6-7;1-6-4-7-2-3-9-8(7)5-6;;;/h2-6H,1H3;3-5,8H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyMLIFXEMJZVELPJ-UHFFFAOYSA-L
XLogP-0.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 173153802
CID 173153802
CID 87394522
CID 87394522
4-bromo-2-methyl-1H-inden-1-ide;cyclopenta-1,3-diene;propan-2-ol;silylidenemethanol;zirconium(2+)
CID 151940165
2-methyl-4-(2-methylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride
CID 162036346
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
CID 173168918
CID 173168918
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
CID 173314324
CID 173314324
CID 173314158
CID 173314158
carbanide;methanidyl(dimethyl)silane;bis(1-(2-methyl-1H-inden-1-id-4-yl)naphthalene);zirconium(4+)
CID 151603512
CID 173161432
CID 173161432
lithium 4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide
CID 22023088

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-1H-inden-1-ide;5-methyl-3,6a-dihydrocyclopenta[b]thiophen-3-ide;zirconium(4+);dichloride?
The IUPAC name of 4-bromo-2-methyl-1H-inden-1-ide;5-methyl-3,6a-dihydrocyclopenta[b]thiophen-3-ide;zirconium(4+);dichloride (CID 87162327) is 4-bromo-2-methyl-1H-inden-1-ide;5-methyl-3,6a-dihydrocyclopenta[b]thiophen-3-ide;zirconium(4+);dichloride.
What is the SMILES notation for 4-bromo-2-methyl-1H-inden-1-ide;5-methyl-3,6a-dihydrocyclopenta[b]thiophen-3-ide;zirconium(4+);dichloride?
The canonical SMILES for 4-bromo-2-methyl-1H-inden-1-ide;5-methyl-3,6a-dihydrocyclopenta[b]thiophen-3-ide;zirconium(4+);dichloride is CC1=CC2SC=[C-]C2=C1.Cc1cc2c(Br)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 4-bromo-2-methyl-1H-inden-1-ide;5-methyl-3,6a-dihydrocyclopenta[b]thiophen-3-ide;zirconium(4+);dichloride?
The InChIKey is MLIFXEMJZVELPJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8Br.C8H7S.2ClH.Zr/c1-7-5-8-3-2-4-10(11)9(8)6-7;1-6-4-7-2-3-9-8(7)5-6;;;/h2-6H,1H3;3-5,8H,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 4-bromo-2-methyl-1H-inden-1-ide;5-methyl-3,6a-dihydrocyclopenta[b]thiophen-3-ide;zirconium(4+);dichloride?
4-bromo-2-methyl-1H-inden-1-ide;5-methyl-3,6a-dihydrocyclopenta[b]thiophen-3-ide;zirconium(4+);dichloride has a molecular weight of 505.42 g/mol, XLogP of -0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-1H-inden-1-ide;5-methyl-3,6a-dihydrocyclopenta[b]thiophen-3-ide;zirconium(4+);dichloride is sourced from PubChem (CID 87162327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).