4-bromo-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide

C18H14BrCl2SZr-3 — CID 87864252

IUPAC4-bromo-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide
SMILESBrc1cccc2[cH-]ccc12.Cl[Zr]Cl.[SH-].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H6Br.C9H7.2ClH.H2S.Zr/c10-9-6-2-4-7-3-1-5-8(7)9;1-2-5-9-7-3-6-8(9)4-1;;;;/h1-6H;1-7H;2*1H;1H2;/q2*-1;;;;+2/p-3
InChIKeyOBEAGYADXQKYHV-UHFFFAOYSA-K
MW504.41 g/mol
LogP6.99
Rot. Bonds

About 4-bromo-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide

4-bromo-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide (PubChem CID 87864252) has the molecular formula C18H14BrCl2SZr-3 and a molecular weight of 504.41 g/mol. Its IUPAC name is 4-bromo-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide.

Molecular Properties

Compound Name4-bromo-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide
PubChem CID87864252
Molecular FormulaC18H14BrCl2SZr-3
Molecular Weight504.41 g/mol
Exact Mass500.84
IUPAC Name4-bromo-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide
SMILESBrc1cccc2[cH-]ccc12.Cl[Zr]Cl.[SH-].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H6Br.C9H7.2ClH.H2S.Zr/c10-9-6-2-4-7-3-1-5-8(7)9;1-2-5-9-7-3-6-8(9)4-1;;;;/h1-6H;1-7H;2*1H;1H2;/q2*-1;;;;+2/p-3
InChIKeyOBEAGYADXQKYHV-UHFFFAOYSA-K
XLogP6.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.41
LogP ≤ 56.99
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;zirconium
CID 175030848
dibromozirconium;1H-inden-1-ide
CID 173211982
bis(3-bromo-1H-inden-1-ide);dichlorozirconium;sulfanide
CID 87707886
1H-inden-1-ide;titanium;dihydrochloride
CID 87738152
1H-inden-1-ide;titanium(3+);difluoride
CID 87792956
1H-inden-1-ide;zirconium(4+);trichloride
CID 71421360
magnesium;1H-inden-1-ide;bromide
CID 12823996
2-(4-bromophenyl)-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide
CID 87864789
carbanide;1H-inden-1-ide;titanium(3+);trichloride
CID 157275442
azanide;1H-inden-1-ide;titanium(4+);dichloride
CID 175964725
CID 173237214
CID 173237214
CID 173317548
CID 173317548

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide?
The IUPAC name of 4-bromo-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide (CID 87864252) is 4-bromo-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide.
What is the SMILES notation for 4-bromo-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide?
The canonical SMILES for 4-bromo-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide is Brc1cccc2[cH-]ccc12.Cl[Zr]Cl.[SH-].c1ccc2[cH-]ccc2c1.
What is the InChIKey of 4-bromo-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide?
The InChIKey is OBEAGYADXQKYHV-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H6Br.C9H7.2ClH.H2S.Zr/c10-9-6-2-4-7-3-1-5-8(7)9;1-2-5-9-7-3-6-8(9)4-1;;;;/h1-6H;1-7H;2*1H;1H2;/q2*-1;;;;+2/p-3.
What are the key properties of 4-bromo-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide?
4-bromo-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide has a molecular weight of 504.41 g/mol, XLogP of 6.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-inden-1-ide;dichlorozirconium;1H-inden-1-ide;sulfanide is sourced from PubChem (CID 87864252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).