2-bromo-2,3-dihydroindeno[1,2-b]furan-3-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride

C24H15BrCl2OSZr-2 — CID 87162334

IUPAC2-bromo-2,3-dihydroindeno[1,2-b]furan-3-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride
SMILESBrC1[C-]=C2C=c3ccccc3=C2O1.S=[Zr+2].[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C11H6BrO.2ClH.S.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;12-10-6-8-5-7-3-1-2-4-9(7)11(8)13-10;;;;/h1-9H;1-5,10H;2*1H;;/q2*-1;;;;+2/p-2
InChIKeyDNERMRIBNOXMQG-UHFFFAOYSA-L
MW593.48 g/mol
LogP-0.56
Rot. Bonds

About 2-bromo-2,3-dihydroindeno[1,2-b]furan-3-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride

2-bromo-2,3-dihydroindeno[1,2-b]furan-3-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride (PubChem CID 87162334) has the molecular formula C24H15BrCl2OSZr-2 and a molecular weight of 593.48 g/mol. Its IUPAC name is 2-bromo-2,3-dihydroindeno[1,2-b]furan-3-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name2-bromo-2,3-dihydroindeno[1,2-b]furan-3-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride
PubChem CID87162334
Molecular FormulaC24H15BrCl2OSZr-2
Molecular Weight593.48 g/mol
Exact Mass589.85
IUPAC Name2-bromo-2,3-dihydroindeno[1,2-b]furan-3-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride
SMILESBrC1[C-]=C2C=c3ccccc3=C2O1.S=[Zr+2].[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C11H6BrO.2ClH.S.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;12-10-6-8-5-7-3-1-2-4-9(7)11(8)13-10;;;;/h1-9H;1-5,10H;2*1H;;/q2*-1;;;;+2/p-2
InChIKeyDNERMRIBNOXMQG-UHFFFAOYSA-L
XLogP-0.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.48
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-2,3-dihydroindeno[1,2-b]furan-3-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride with MolForge

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Related Compounds

tert-butyl-(3,4-dimethylcyclopenta-1,4-dien-1-yl)oxy-dimethylsilane;dimethylsilylidenezirconium(2+);9H-fluoren-9-ide;dichloride
CID 162064582
2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87466052
(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87464901
ethane;bis(9H-fluoren-9-ide);zirconium(2+)
CID 23215639
2,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenetitanium(2+);dichloride
CID 87675310
benzylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride
CID 87464855
(4-tert-butylphenyl)methylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride
CID 87466224
cyclohexylidenezirconium(2+);2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 87464193
benzhydrylidenezirconium(2+);9H-fluoren-9-ide;dichloride
CID 160997041
[chloro(methyl)silylidene]zirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 160548859
CID 173225769
CID 173225769
1-bromo-3,8-dihydroindeno[1,2-c]thiophen-8-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride
CID 87161947

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,3-dihydroindeno[1,2-b]furan-3-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride?
The IUPAC name of 2-bromo-2,3-dihydroindeno[1,2-b]furan-3-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride (CID 87162334) is 2-bromo-2,3-dihydroindeno[1,2-b]furan-3-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride.
What is the SMILES notation for 2-bromo-2,3-dihydroindeno[1,2-b]furan-3-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride?
The canonical SMILES for 2-bromo-2,3-dihydroindeno[1,2-b]furan-3-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride is BrC1[C-]=C2C=c3ccccc3=C2O1.S=[Zr+2].[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of 2-bromo-2,3-dihydroindeno[1,2-b]furan-3-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride?
The InChIKey is DNERMRIBNOXMQG-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C11H6BrO.2ClH.S.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;12-10-6-8-5-7-3-1-2-4-9(7)11(8)13-10;;;;/h1-9H;1-5,10H;2*1H;;/q2*-1;;;;+2/p-2.
What are the key properties of 2-bromo-2,3-dihydroindeno[1,2-b]furan-3-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride?
2-bromo-2,3-dihydroindeno[1,2-b]furan-3-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride has a molecular weight of 593.48 g/mol, XLogP of -0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,3-dihydroindeno[1,2-b]furan-3-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride is sourced from PubChem (CID 87162334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).