bis(3-bromo-1H-inden-1-ide);dichlorozirconium;sulfanide

C18H13Br2Cl2SZr-3 — CID 87707886

IUPACbis(3-bromo-1H-inden-1-ide);dichlorozirconium;sulfanide
SMILESBrc1c[cH-]c2ccccc12.Brc1c[cH-]c2ccccc12.Cl[Zr]Cl.[SH-]
InChIInChI=1S/2C9H6Br.2ClH.H2S.Zr/c2*10-9-6-5-7-3-1-2-4-8(7)9;;;;/h2*1-6H;2*1H;1H2;/q2*-1;;;;+2/p-3
InChIKeyQZUWDYSRAQQVQC-UHFFFAOYSA-K
MW583.31 g/mol
LogP7.75
Rot. Bonds

About bis(3-bromo-1H-inden-1-ide);dichlorozirconium;sulfanide

bis(3-bromo-1H-inden-1-ide);dichlorozirconium;sulfanide (PubChem CID 87707886) has the molecular formula C18H13Br2Cl2SZr-3 and a molecular weight of 583.31 g/mol. Its IUPAC name is bis(3-bromo-1H-inden-1-ide);dichlorozirconium;sulfanide.

Molecular Properties

Compound Namebis(3-bromo-1H-inden-1-ide);dichlorozirconium;sulfanide
PubChem CID87707886
Molecular FormulaC18H13Br2Cl2SZr-3
Molecular Weight583.31 g/mol
Exact Mass578.75
IUPAC Namebis(3-bromo-1H-inden-1-ide);dichlorozirconium;sulfanide
SMILESBrc1c[cH-]c2ccccc12.Brc1c[cH-]c2ccccc12.Cl[Zr]Cl.[SH-]
InChIInChI=1S/2C9H6Br.2ClH.H2S.Zr/c2*10-9-6-5-7-3-1-2-4-8(7)9;;;;/h2*1-6H;2*1H;1H2;/q2*-1;;;;+2/p-3
InChIKeyQZUWDYSRAQQVQC-UHFFFAOYSA-K
XLogP7.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.31
LogP ≤ 57.75
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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Frequently Asked Questions

What is the IUPAC name of bis(3-bromo-1H-inden-1-ide);dichlorozirconium;sulfanide?
The IUPAC name of bis(3-bromo-1H-inden-1-ide);dichlorozirconium;sulfanide (CID 87707886) is bis(3-bromo-1H-inden-1-ide);dichlorozirconium;sulfanide.
What is the SMILES notation for bis(3-bromo-1H-inden-1-ide);dichlorozirconium;sulfanide?
The canonical SMILES for bis(3-bromo-1H-inden-1-ide);dichlorozirconium;sulfanide is Brc1c[cH-]c2ccccc12.Brc1c[cH-]c2ccccc12.Cl[Zr]Cl.[SH-].
What is the InChIKey of bis(3-bromo-1H-inden-1-ide);dichlorozirconium;sulfanide?
The InChIKey is QZUWDYSRAQQVQC-UHFFFAOYSA-K. The full InChI is InChI=1S/2C9H6Br.2ClH.H2S.Zr/c2*10-9-6-5-7-3-1-2-4-8(7)9;;;;/h2*1-6H;2*1H;1H2;/q2*-1;;;;+2/p-3.
What are the key properties of bis(3-bromo-1H-inden-1-ide);dichlorozirconium;sulfanide?
bis(3-bromo-1H-inden-1-ide);dichlorozirconium;sulfanide has a molecular weight of 583.31 g/mol, XLogP of 7.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-bromo-1H-inden-1-ide);dichlorozirconium;sulfanide is sourced from PubChem (CID 87707886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).