2-(4-bromophenyl)-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide

C24H18BrCl2SZr-3 — CID 87864789

IUPAC2-(4-bromophenyl)-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide
SMILESBrc1ccc(-c2cc3ccccc3[cH-]2)cc1.Cl[Zr]Cl.[SH-].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C15H10Br.C9H7.2ClH.H2S.Zr/c16-15-7-5-11(6-8-15)14-9-12-3-1-2-4-13(12)10-14;1-2-5-9-7-3-6-8(9)4-1;;;;/h1-10H;1-7H;2*1H;1H2;/q2*-1;;;;+2/p-3
InChIKeyDGPTVGCDFIZFPO-UHFFFAOYSA-K
MW580.51 g/mol
LogP8.65
Rot. Bonds1

About 2-(4-bromophenyl)-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide

2-(4-bromophenyl)-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide (PubChem CID 87864789) has the molecular formula C24H18BrCl2SZr-3 and a molecular weight of 580.51 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide.

Molecular Properties

Compound Name2-(4-bromophenyl)-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide
PubChem CID87864789
Molecular FormulaC24H18BrCl2SZr-3
Molecular Weight580.51 g/mol
Exact Mass576.88
IUPAC Name2-(4-bromophenyl)-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide
SMILESBrc1ccc(-c2cc3ccccc3[cH-]2)cc1.Cl[Zr]Cl.[SH-].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C15H10Br.C9H7.2ClH.H2S.Zr/c16-15-7-5-11(6-8-15)14-9-12-3-1-2-4-13(12)10-14;1-2-5-9-7-3-6-8(9)4-1;;;;/h1-10H;1-7H;2*1H;1H2;/q2*-1;;;;+2/p-3
InChIKeyDGPTVGCDFIZFPO-UHFFFAOYSA-K
XLogP8.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.51
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide
CID 87864252
bis(2-bromo-1H-inden-1-ide);dichlorozirconium;sulfanide
CID 87707797
1H-inden-1-ide;titanium;dihydrochloride
CID 87738152
bis(2-(4-fluorophenyl)-1H-inden-1-ide);titanium(2+)
CID 161430637
magnesium;carbanide;2-phenyl-1H-inden-1-ide
CID 141374926
1H-inden-1-ide;titanium(3+);difluoride
CID 87792956
magnesium;1H-inden-1-ide;bromide
CID 12823996
CID 173142893
CID 173142893
cyclopenta-1,3-diene;1H-inden-1-ide;titanium(2+)
CID 154419987
2-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(3+);dichloride
CID 23216291
azanide;1H-inden-1-ide;titanium(4+);dichloride
CID 175964725
ethylidenezirconium(2+);bis(2-phenyl-1H-inden-1-ide)
CID 173282953

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide?
The IUPAC name of 2-(4-bromophenyl)-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide (CID 87864789) is 2-(4-bromophenyl)-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide.
What is the SMILES notation for 2-(4-bromophenyl)-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide?
The canonical SMILES for 2-(4-bromophenyl)-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide is Brc1ccc(-c2cc3ccccc3[cH-]2)cc1.Cl[Zr]Cl.[SH-].c1ccc2[cH-]ccc2c1.
What is the InChIKey of 2-(4-bromophenyl)-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide?
The InChIKey is DGPTVGCDFIZFPO-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H10Br.C9H7.2ClH.H2S.Zr/c16-15-7-5-11(6-8-15)14-9-12-3-1-2-4-13(12)10-14;1-2-5-9-7-3-6-8(9)4-1;;;;/h1-10H;1-7H;2*1H;1H2;/q2*-1;;;;+2/p-3.
What are the key properties of 2-(4-bromophenyl)-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide?
2-(4-bromophenyl)-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide has a molecular weight of 580.51 g/mol, XLogP of 8.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide is sourced from PubChem (CID 87864789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).