cyclopenta-1,4-dien-1-ylmethylbenzene;hafnium(4+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;dichloride

C31H27Cl2HfN — CID 87863078

About cyclopenta-1,4-dien-1-ylmethylbenzene;hafnium(4+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;dichloride

cyclopenta-1,4-dien-1-ylmethylbenzene;hafnium(4+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;dichloride (PubChem CID 87863078) has the molecular formula C31H27Cl2HfN and a molecular weight of 662.96 g/mol. Its IUPAC name is cyclopenta-1,4-dien-1-ylmethylbenzene;hafnium(4+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,4-dien-1-ylmethylbenzene;hafnium(4+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;dichloride
• PubChem CID: 87863078
• Molecular Formula: C31H27Cl2HfN
• Molecular Weight: 662.96 g/mol
• Exact Mass: 663.10
• IUPAC Name: cyclopenta-1,4-dien-1-ylmethylbenzene;hafnium(4+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;dichloride
• SMILES: Cc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.[C-]1=C(Cc2ccccc2)C=CC1.[Cl-].[Cl-].[Hf+4]
• InChI: InChI=1S/C19H16N.C12H11.2ClH.Hf/c1-13-14(2)20(19-10-6-5-9-18(13)19)17-11-15-7-3-4-8-16(15)12-17;1-2-6-11(7-3-1)10-12-8-4-5-9-12;;;/h3-12H,1-2H3;1-4,6-8H,5,10H2;2*1H;/q2*-1;;;+4/p-2
• InChIKey: DXLBTKJFMCLVPI-UHFFFAOYSA-L
• XLogP: 2.04
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.96
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,4-dien-1-ylmethylbenzene;hafnium(4+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;dichloride?

The IUPAC name of cyclopenta-1,4-dien-1-ylmethylbenzene;hafnium(4+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;dichloride (CID 87863078) is cyclopenta-1,4-dien-1-ylmethylbenzene;hafnium(4+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;dichloride.

What is the SMILES notation for cyclopenta-1,4-dien-1-ylmethylbenzene;hafnium(4+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;dichloride?

The canonical SMILES for cyclopenta-1,4-dien-1-ylmethylbenzene;hafnium(4+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;dichloride is Cc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.[C-]1=C(Cc2ccccc2)C=CC1.[Cl-].[Cl-].[Hf+4].

What is the InChIKey of cyclopenta-1,4-dien-1-ylmethylbenzene;hafnium(4+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;dichloride?

The InChIKey is DXLBTKJFMCLVPI-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H16N.C12H11.2ClH.Hf/c1-13-14(2)20(19-10-6-5-9-18(13)19)17-11-15-7-3-4-8-16(15)12-17;1-2-6-11(7-3-1)10-12-8-4-5-9-12;;;/h3-12H,1-2H3;1-4,6-8H,5,10H2;2*1H;/q2*-1;;;+4/p-2.

What are the key properties of cyclopenta-1,4-dien-1-ylmethylbenzene;hafnium(4+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;dichloride?

cyclopenta-1,4-dien-1-ylmethylbenzene;hafnium(4+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;dichloride has a molecular weight of 662.96 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,4-dien-1-ylmethylbenzene;hafnium(4+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;dichloride is sourced from PubChem (CID 87863078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).