2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-5-methylphenyl]-2-pyridinyl]-4-methylphenyl]-4-methylphenolate;carbanide;hafnium(4+)

C55H61HfNO2 — CID 175694416

About 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-5-methylphenyl]-2-pyridinyl]-4-methylphenyl]-4-methylphenolate;carbanide;hafnium(4+)

2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-5-methylphenyl]-2-pyridinyl]-4-methylphenyl]-4-methylphenolate;carbanide;hafnium(4+) (PubChem CID 175694416) has the molecular formula C55H61HfNO2 and a molecular weight of 946.59 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-5-methylphenyl]-2-pyridinyl]-4-methylphenyl]-4-methylphenolate;carbanide;hafnium(4+).

Molecular Properties

• Compound Name: 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-5-methylphenyl]-2-pyridinyl]-4-methylphenyl]-4-methylphenolate;carbanide;hafnium(4+)
• PubChem CID: 175694416
• Molecular Formula: C55H61HfNO2
• Molecular Weight: 946.59 g/mol
• Exact Mass: 947.42
• IUPAC Name: 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-5-methylphenyl]-2-pyridinyl]-4-methylphenyl]-4-methylphenolate;carbanide;hafnium(4+)
• SMILES: Cc1ccc(-c2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])c(-c2cccc(-c3cc(C)ccc3-c3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3[O-])n2)c1.[CH3-].[CH3-].[Hf+4]
• InChI: InChI=1S/C53H57NO2.2CH3.Hf/c1-30-8-10-40(44-14-32(3)16-46(50(44)55)52-24-34-18-35(25-52)20-36(19-34)26-52)42(12-30)48-6-5-7-49(54-48)43-13-31(2)9-11-41(43)45-15-33(4)17-47(51(45)56)53-27-37-21-38(28-53)23-39(22-37)29-53;;;/h5-17,34-39,55-56H,18-29H2,1-4H3;2*1H3;/q;2*-1;+4/p-2
• InChIKey: OSXSKIVNCRZPJG-UHFFFAOYSA-L
• XLogP: 12.96
• TPSA: 59.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.59
LogP ≤ 5	12.96
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 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-5-methylphenyl]-2-pyridinyl]-4-methylphenyl]-4-methylphenolate;carbanide;hafnium(4+)?

The IUPAC name of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-5-methylphenyl]-2-pyridinyl]-4-methylphenyl]-4-methylphenolate;carbanide;hafnium(4+) (CID 175694416) is 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-5-methylphenyl]-2-pyridinyl]-4-methylphenyl]-4-methylphenolate;carbanide;hafnium(4+).

What is the SMILES notation for 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-5-methylphenyl]-2-pyridinyl]-4-methylphenyl]-4-methylphenolate;carbanide;hafnium(4+)?

The canonical SMILES for 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-5-methylphenyl]-2-pyridinyl]-4-methylphenyl]-4-methylphenolate;carbanide;hafnium(4+) is Cc1ccc(-c2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])c(-c2cccc(-c3cc(C)ccc3-c3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3[O-])n2)c1.[CH3-].[CH3-].[Hf+4].

What is the InChIKey of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-5-methylphenyl]-2-pyridinyl]-4-methylphenyl]-4-methylphenolate;carbanide;hafnium(4+)?

The InChIKey is OSXSKIVNCRZPJG-UHFFFAOYSA-L. The full InChI is InChI=1S/C53H57NO2.2CH3.Hf/c1-30-8-10-40(44-14-32(3)16-46(50(44)55)52-24-34-18-35(25-52)20-36(19-34)26-52)42(12-30)48-6-5-7-49(54-48)43-13-31(2)9-11-41(43)45-15-33(4)17-47(51(45)56)53-27-37-21-38(28-53)23-39(22-37)29-53;;;/h5-17,34-39,55-56H,18-29H2,1-4H3;2*1H3;/q;2*-1;+4/p-2.

What are the key properties of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-5-methylphenyl]-2-pyridinyl]-4-methylphenyl]-4-methylphenolate;carbanide;hafnium(4+)?

2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-5-methylphenyl]-2-pyridinyl]-4-methylphenyl]-4-methylphenolate;carbanide;hafnium(4+) has a molecular weight of 946.59 g/mol, XLogP of 12.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-5-methylphenyl]-2-pyridinyl]-4-methylphenyl]-4-methylphenolate;carbanide;hafnium(4+) is sourced from PubChem (CID 175694416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).