8-bromo-9-(8-bromo-5-methylindeno[1,2-b]indol-9-id-9-yl)sulfanyl-5-methylindeno[1,2-b]indol-9-ide;zirconium(4+);dichloride

C32H20Br2Cl2N2SZr — CID 87162201

About 8-bromo-9-(8-bromo-5-methylindeno[1,2-b]indol-9-id-9-yl)sulfanyl-5-methylindeno[1,2-b]indol-9-ide;zirconium(4+);dichloride

8-bromo-9-(8-bromo-5-methylindeno[1,2-b]indol-9-id-9-yl)sulfanyl-5-methylindeno[1,2-b]indol-9-ide;zirconium(4+);dichloride (PubChem CID 87162201) has the molecular formula C32H20Br2Cl2N2SZr and a molecular weight of 786.53 g/mol. Its IUPAC name is 8-bromo-9-(8-bromo-5-methylindeno[1,2-b]indol-9-id-9-yl)sulfanyl-5-methylindeno[1,2-b]indol-9-ide;zirconium(4+);dichloride.

Molecular Properties

• Compound Name: 8-bromo-9-(8-bromo-5-methylindeno[1,2-b]indol-9-id-9-yl)sulfanyl-5-methylindeno[1,2-b]indol-9-ide;zirconium(4+);dichloride
• PubChem CID: 87162201
• Molecular Formula: C32H20Br2Cl2N2SZr
• Molecular Weight: 786.53 g/mol
• Exact Mass: 781.81
• IUPAC Name: 8-bromo-9-(8-bromo-5-methylindeno[1,2-b]indol-9-id-9-yl)sulfanyl-5-methylindeno[1,2-b]indol-9-ide;zirconium(4+);dichloride
• SMILES: Cn1c2ccc(Br)[c-](S[c-]3c(Br)ccc4c3c3cc5ccccc5c3n4C)c2c2cc3ccccc3c21.[Cl-].[Cl-].[Zr+4]
• InChI: InChI=1S/C32H20Br2N2S.2ClH.Zr/c1-35-25-13-11-23(33)31(27(25)21-15-17-7-3-5-9-19(17)29(21)35)37-32-24(34)12-14-26-28(32)22-16-18-8-4-6-10-20(18)30(22)36(26)2;;;/h3-16H,1-2H3;2*1H;/q-2;;;+4/p-2
• InChIKey: OUJPKIDPLUGGFK-UHFFFAOYSA-L
• XLogP: 4.40
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.53
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-(8-bromo-5-methylindeno[1,2-b]indol-9-id-9-yl)sulfanyl-5-methylindeno[1,2-b]indol-9-ide;zirconium(4+);dichloride?

The IUPAC name of 8-bromo-9-(8-bromo-5-methylindeno[1,2-b]indol-9-id-9-yl)sulfanyl-5-methylindeno[1,2-b]indol-9-ide;zirconium(4+);dichloride (CID 87162201) is 8-bromo-9-(8-bromo-5-methylindeno[1,2-b]indol-9-id-9-yl)sulfanyl-5-methylindeno[1,2-b]indol-9-ide;zirconium(4+);dichloride.

What is the SMILES notation for 8-bromo-9-(8-bromo-5-methylindeno[1,2-b]indol-9-id-9-yl)sulfanyl-5-methylindeno[1,2-b]indol-9-ide;zirconium(4+);dichloride?

The canonical SMILES for 8-bromo-9-(8-bromo-5-methylindeno[1,2-b]indol-9-id-9-yl)sulfanyl-5-methylindeno[1,2-b]indol-9-ide;zirconium(4+);dichloride is Cn1c2ccc(Br)[c-](S[c-]3c(Br)ccc4c3c3cc5ccccc5c3n4C)c2c2cc3ccccc3c21.[Cl-].[Cl-].[Zr+4].

What is the InChIKey of 8-bromo-9-(8-bromo-5-methylindeno[1,2-b]indol-9-id-9-yl)sulfanyl-5-methylindeno[1,2-b]indol-9-ide;zirconium(4+);dichloride?

The InChIKey is OUJPKIDPLUGGFK-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H20Br2N2S.2ClH.Zr/c1-35-25-13-11-23(33)31(27(25)21-15-17-7-3-5-9-19(17)29(21)35)37-32-24(34)12-14-26-28(32)22-16-18-8-4-6-10-20(18)30(22)36(26)2;;;/h3-16H,1-2H3;2*1H;/q-2;;;+4/p-2.

What are the key properties of 8-bromo-9-(8-bromo-5-methylindeno[1,2-b]indol-9-id-9-yl)sulfanyl-5-methylindeno[1,2-b]indol-9-ide;zirconium(4+);dichloride?

8-bromo-9-(8-bromo-5-methylindeno[1,2-b]indol-9-id-9-yl)sulfanyl-5-methylindeno[1,2-b]indol-9-ide;zirconium(4+);dichloride has a molecular weight of 786.53 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-9-(8-bromo-5-methylindeno[1,2-b]indol-9-id-9-yl)sulfanyl-5-methylindeno[1,2-b]indol-9-ide;zirconium(4+);dichloride is sourced from PubChem (CID 87162201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).