bis(2-methyl-4-phenyl-1H-cyclopenta[b]indol-1-ide);zirconium(4+);dichloride

C36H28Cl2N2Zr — CID 175342948

About bis(2-methyl-4-phenyl-1H-cyclopenta[b]indol-1-ide);zirconium(4+);dichloride

bis(2-methyl-4-phenyl-1H-cyclopenta[b]indol-1-ide);zirconium(4+);dichloride (PubChem CID 175342948) has the molecular formula C36H28Cl2N2Zr and a molecular weight of 650.76 g/mol. Its IUPAC name is bis(2-methyl-4-phenyl-1H-cyclopenta[b]indol-1-ide);zirconium(4+);dichloride.

Molecular Properties

• Compound Name: bis(2-methyl-4-phenyl-1H-cyclopenta[b]indol-1-ide);zirconium(4+);dichloride
• PubChem CID: 175342948
• Molecular Formula: C36H28Cl2N2Zr
• Molecular Weight: 650.76 g/mol
• Exact Mass: 648.07
• IUPAC Name: bis(2-methyl-4-phenyl-1H-cyclopenta[b]indol-1-ide);zirconium(4+);dichloride
• SMILES: Cc1cc2c([cH-]1)c1ccccc1n2-c1ccccc1.Cc1cc2c([cH-]1)c1ccccc1n2-c1ccccc1.[Cl-].[Cl-].[Zr+4]
• InChI: InChI=1S/2C18H14N.2ClH.Zr/c2*1-13-11-16-15-9-5-6-10-17(15)19(18(16)12-13)14-7-3-2-4-8-14;;;/h2*2-12H,1H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: MELMGCQHBSTZBE-UHFFFAOYSA-L
• XLogP: 3.63
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.76
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-4-phenyl-1H-cyclopenta[b]indol-1-ide);zirconium(4+);dichloride?

The IUPAC name of bis(2-methyl-4-phenyl-1H-cyclopenta[b]indol-1-ide);zirconium(4+);dichloride (CID 175342948) is bis(2-methyl-4-phenyl-1H-cyclopenta[b]indol-1-ide);zirconium(4+);dichloride.

What is the SMILES notation for bis(2-methyl-4-phenyl-1H-cyclopenta[b]indol-1-ide);zirconium(4+);dichloride?

The canonical SMILES for bis(2-methyl-4-phenyl-1H-cyclopenta[b]indol-1-ide);zirconium(4+);dichloride is Cc1cc2c([cH-]1)c1ccccc1n2-c1ccccc1.Cc1cc2c([cH-]1)c1ccccc1n2-c1ccccc1.[Cl-].[Cl-].[Zr+4].

What is the InChIKey of bis(2-methyl-4-phenyl-1H-cyclopenta[b]indol-1-ide);zirconium(4+);dichloride?

The InChIKey is MELMGCQHBSTZBE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H14N.2ClH.Zr/c2*1-13-11-16-15-9-5-6-10-17(15)19(18(16)12-13)14-7-3-2-4-8-14;;;/h2*2-12H,1H3;2*1H;/q2*-1;;;+4/p-2.

What are the key properties of bis(2-methyl-4-phenyl-1H-cyclopenta[b]indol-1-ide);zirconium(4+);dichloride?

bis(2-methyl-4-phenyl-1H-cyclopenta[b]indol-1-ide);zirconium(4+);dichloride has a molecular weight of 650.76 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-methyl-4-phenyl-1H-cyclopenta[b]indol-1-ide);zirconium(4+);dichloride is sourced from PubChem (CID 175342948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).