hafnium(4+);1-(1H-inden-1-id-2-yl)-2-methylindole;9-(1H-inden-1-id-2-yl)-1,2,3,4-tetrahydrocarbazole;dichloride

C39H32Cl2HfN2 — CID 87862854

About hafnium(4+);1-(1H-inden-1-id-2-yl)-2-methylindole;9-(1H-inden-1-id-2-yl)-1,2,3,4-tetrahydrocarbazole;dichloride

hafnium(4+);1-(1H-inden-1-id-2-yl)-2-methylindole;9-(1H-inden-1-id-2-yl)-1,2,3,4-tetrahydrocarbazole;dichloride (PubChem CID 87862854) has the molecular formula C39H32Cl2HfN2 and a molecular weight of 778.10 g/mol. Its IUPAC name is hafnium(4+);1-(1H-inden-1-id-2-yl)-2-methylindole;9-(1H-inden-1-id-2-yl)-1,2,3,4-tetrahydrocarbazole;dichloride.

Molecular Properties

• Compound Name: hafnium(4+);1-(1H-inden-1-id-2-yl)-2-methylindole;9-(1H-inden-1-id-2-yl)-1,2,3,4-tetrahydrocarbazole;dichloride
• PubChem CID: 87862854
• Molecular Formula: C39H32Cl2HfN2
• Molecular Weight: 778.10 g/mol
• Exact Mass: 778.14
• IUPAC Name: hafnium(4+);1-(1H-inden-1-id-2-yl)-2-methylindole;9-(1H-inden-1-id-2-yl)-1,2,3,4-tetrahydrocarbazole;dichloride
• SMILES: Cc1cc2ccccc2n1-c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Hf+4].c1ccc2[cH-]c(-n3c4c(c5ccccc53)CCCC4)cc2c1
• InChI: InChI=1S/C21H18N.C18H14N.2ClH.Hf/c1-2-8-16-14-17(13-15(16)7-1)22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22;1-13-10-16-8-4-5-9-18(16)19(13)17-11-14-6-2-3-7-15(14)12-17;;;/h1-3,5,7-9,11,13-14H,4,6,10,12H2;2-12H,1H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: PGWOCOCLZCGLMZ-UHFFFAOYSA-L
• XLogP: 4.20
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.10
LogP ≤ 5	4.20
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 hafnium(4+);1-(1H-inden-1-id-2-yl)-2-methylindole;9-(1H-inden-1-id-2-yl)-1,2,3,4-tetrahydrocarbazole;dichloride?

The IUPAC name of hafnium(4+);1-(1H-inden-1-id-2-yl)-2-methylindole;9-(1H-inden-1-id-2-yl)-1,2,3,4-tetrahydrocarbazole;dichloride (CID 87862854) is hafnium(4+);1-(1H-inden-1-id-2-yl)-2-methylindole;9-(1H-inden-1-id-2-yl)-1,2,3,4-tetrahydrocarbazole;dichloride.

What is the SMILES notation for hafnium(4+);1-(1H-inden-1-id-2-yl)-2-methylindole;9-(1H-inden-1-id-2-yl)-1,2,3,4-tetrahydrocarbazole;dichloride?

The canonical SMILES for hafnium(4+);1-(1H-inden-1-id-2-yl)-2-methylindole;9-(1H-inden-1-id-2-yl)-1,2,3,4-tetrahydrocarbazole;dichloride is Cc1cc2ccccc2n1-c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Hf+4].c1ccc2[cH-]c(-n3c4c(c5ccccc53)CCCC4)cc2c1.

What is the InChIKey of hafnium(4+);1-(1H-inden-1-id-2-yl)-2-methylindole;9-(1H-inden-1-id-2-yl)-1,2,3,4-tetrahydrocarbazole;dichloride?

The InChIKey is PGWOCOCLZCGLMZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H18N.C18H14N.2ClH.Hf/c1-2-8-16-14-17(13-15(16)7-1)22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22;1-13-10-16-8-4-5-9-18(16)19(13)17-11-14-6-2-3-7-15(14)12-17;;;/h1-3,5,7-9,11,13-14H,4,6,10,12H2;2-12H,1H3;2*1H;/q2*-1;;;+4/p-2.

What are the key properties of hafnium(4+);1-(1H-inden-1-id-2-yl)-2-methylindole;9-(1H-inden-1-id-2-yl)-1,2,3,4-tetrahydrocarbazole;dichloride?

hafnium(4+);1-(1H-inden-1-id-2-yl)-2-methylindole;9-(1H-inden-1-id-2-yl)-1,2,3,4-tetrahydrocarbazole;dichloride has a molecular weight of 778.10 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for hafnium(4+);1-(1H-inden-1-id-2-yl)-2-methylindole;9-(1H-inden-1-id-2-yl)-1,2,3,4-tetrahydrocarbazole;dichloride is sourced from PubChem (CID 87862854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).