2-bromo-5-methyl-4b,9-dihydroindeno[1,2-b]indol-9-ide;dichlorozirconium;1,4-dihydroinden-4-ide;sulfanide

C25H19BrCl2NSZr-3 — CID 87162281

About 2-bromo-5-methyl-4b,9-dihydroindeno[1,2-b]indol-9-ide;dichlorozirconium;1,4-dihydroinden-4-ide;sulfanide

2-bromo-5-methyl-4b,9-dihydroindeno[1,2-b]indol-9-ide;dichlorozirconium;1,4-dihydroinden-4-ide;sulfanide (PubChem CID 87162281) has the molecular formula C25H19BrCl2NSZr-3 and a molecular weight of 607.54 g/mol. Its IUPAC name is 2-bromo-5-methyl-4b,9-dihydroindeno[1,2-b]indol-9-ide;dichlorozirconium;1,4-dihydroinden-4-ide;sulfanide.

Molecular Properties

• Compound Name: 2-bromo-5-methyl-4b,9-dihydroindeno[1,2-b]indol-9-ide;dichlorozirconium;1,4-dihydroinden-4-ide;sulfanide
• PubChem CID: 87162281
• Molecular Formula: C25H19BrCl2NSZr-3
• Molecular Weight: 607.54 g/mol
• Exact Mass: 603.89
• IUPAC Name: 2-bromo-5-methyl-4b,9-dihydroindeno[1,2-b]indol-9-ide;dichlorozirconium;1,4-dihydroinden-4-ide;sulfanide
• SMILES: CN1c2ccc[c-]c2C2=Cc3cc(Br)ccc3C21.Cl[Zr]Cl.[SH-].[c-]1cccc2c1C=CC2
• InChI: InChI=1S/C16H11BrN.C9H7.2ClH.H2S.Zr/c1-18-15-5-3-2-4-13(15)14-9-10-8-11(17)6-7-12(10)16(14)18;1-2-5-9-7-3-6-8(9)4-1;;;;/h2-3,5-9,16H,1H3;1-4,7H,6H2;2*1H;1H2;/q2*-1;;;;+2/p-3
• InChIKey: WYJIFWZVUGTLNO-UHFFFAOYSA-K
• XLogP: 7.46
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.54
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-4b,9-dihydroindeno[1,2-b]indol-9-ide;dichlorozirconium;1,4-dihydroinden-4-ide;sulfanide?

The IUPAC name of 2-bromo-5-methyl-4b,9-dihydroindeno[1,2-b]indol-9-ide;dichlorozirconium;1,4-dihydroinden-4-ide;sulfanide (CID 87162281) is 2-bromo-5-methyl-4b,9-dihydroindeno[1,2-b]indol-9-ide;dichlorozirconium;1,4-dihydroinden-4-ide;sulfanide.

What is the SMILES notation for 2-bromo-5-methyl-4b,9-dihydroindeno[1,2-b]indol-9-ide;dichlorozirconium;1,4-dihydroinden-4-ide;sulfanide?

The canonical SMILES for 2-bromo-5-methyl-4b,9-dihydroindeno[1,2-b]indol-9-ide;dichlorozirconium;1,4-dihydroinden-4-ide;sulfanide is CN1c2ccc[c-]c2C2=Cc3cc(Br)ccc3C21.Cl[Zr]Cl.[SH-].[c-]1cccc2c1C=CC2.

What is the InChIKey of 2-bromo-5-methyl-4b,9-dihydroindeno[1,2-b]indol-9-ide;dichlorozirconium;1,4-dihydroinden-4-ide;sulfanide?

The InChIKey is WYJIFWZVUGTLNO-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H11BrN.C9H7.2ClH.H2S.Zr/c1-18-15-5-3-2-4-13(15)14-9-10-8-11(17)6-7-12(10)16(14)18;1-2-5-9-7-3-6-8(9)4-1;;;;/h2-3,5-9,16H,1H3;1-4,7H,6H2;2*1H;1H2;/q2*-1;;;;+2/p-3.

What are the key properties of 2-bromo-5-methyl-4b,9-dihydroindeno[1,2-b]indol-9-ide;dichlorozirconium;1,4-dihydroinden-4-ide;sulfanide?

2-bromo-5-methyl-4b,9-dihydroindeno[1,2-b]indol-9-ide;dichlorozirconium;1,4-dihydroinden-4-ide;sulfanide has a molecular weight of 607.54 g/mol, XLogP of 7.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-methyl-4b,9-dihydroindeno[1,2-b]indol-9-ide;dichlorozirconium;1,4-dihydroinden-4-ide;sulfanide is sourced from PubChem (CID 87162281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).