4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride

C33H26Cl2N2Zr — CID 87863284

About 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride

4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride (PubChem CID 87863284) has the molecular formula C33H26Cl2N2Zr and a molecular weight of 612.72 g/mol. Its IUPAC name is 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride.

Molecular Properties

• Compound Name: 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride
• PubChem CID: 87863284
• Molecular Formula: C33H26Cl2N2Zr
• Molecular Weight: 612.72 g/mol
• Exact Mass: 610.05
• IUPAC Name: 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride
• SMILES: [Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3c4c(c5ccccc53)CCC4)cc2c1.c1ccc2c(c1)cc[c-]2-n1cccc1
• InChI: InChI=1S/C20H16N.C13H10N.2ClH.Zr/c1-2-7-15-13-16(12-14(15)6-1)21-19-10-4-3-8-17(19)18-9-5-11-20(18)21;1-2-6-12-11(5-1)7-8-13(12)14-9-3-4-10-14;;;/h1-4,6-8,10,12-13H,5,9,11H2;1-10H;2*1H;/q2*-1;;;+4/p-2
• InChIKey: XNXCLBZHWNTCML-UHFFFAOYSA-L
• XLogP: 2.35
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	2.35
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 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride?

The IUPAC name of 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride (CID 87863284) is 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride.

What is the SMILES notation for 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride?

The canonical SMILES for 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride is [Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3c4c(c5ccccc53)CCC4)cc2c1.c1ccc2c(c1)cc[c-]2-n1cccc1.

What is the InChIKey of 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride?

The InChIKey is XNXCLBZHWNTCML-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H16N.C13H10N.2ClH.Zr/c1-2-7-15-13-16(12-14(15)6-1)21-19-10-4-3-8-17(19)18-9-5-11-20(18)21;1-2-6-12-11(5-1)7-8-13(12)14-9-3-4-10-14;;;/h1-4,6-8,10,12-13H,5,9,11H2;1-10H;2*1H;/q2*-1;;;+4/p-2.

What are the key properties of 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride?

4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride has a molecular weight of 612.72 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride is sourced from PubChem (CID 87863284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).