2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-hex-1-ynyl-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium(2+)

C65H79NO2Zr — CID 176878366

About 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-hex-1-ynyl-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium(2+)

2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-hex-1-ynyl-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium(2+) (PubChem CID 176878366) has the molecular formula C65H79NO2Zr and a molecular weight of 997.58 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-hex-1-ynyl-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium(2+).

Molecular Properties

• Compound Name: 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-hex-1-ynyl-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium(2+)
• PubChem CID: 176878366
• Molecular Formula: C65H79NO2Zr
• Molecular Weight: 997.58 g/mol
• Exact Mass: 995.52
• IUPAC Name: 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-hex-1-ynyl-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium(2+)
• SMILES: CCCCC#Cc1cc(-c2ccccc2-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)nc(-c2ccccc2-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)c1.[CH3-].[CH3-].[Zr+2]
• InChI: InChI=1S/C63H73NO2.2CH3.Zr/c1-8-9-10-11-16-39-27-56(50-19-14-12-17-48(50)52-29-46(60(2,3)4)31-54(58(52)65)62-33-40-21-41(34-62)23-42(22-40)35-62)64-57(28-39)51-20-15-13-18-49(51)53-30-47(61(5,6)7)32-55(59(53)66)63-36-43-24-44(37-63)26-45(25-43)38-63;;;/h12-15,17-20,27-32,40-45,65-66H,8-10,21-26,33-38H2,1-7H3;2*1H3;/q;2*-1;+2
• InChIKey: JDILEEMCYWRJND-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.58
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-hex-1-ynyl-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium(2+)?

The IUPAC name of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-hex-1-ynyl-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium(2+) (CID 176878366) is 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-hex-1-ynyl-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium(2+).

What is the SMILES notation for 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-hex-1-ynyl-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium(2+)?

The canonical SMILES for 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-hex-1-ynyl-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium(2+) is CCCCC#Cc1cc(-c2ccccc2-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)nc(-c2ccccc2-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)c1.[CH3-].[CH3-].[Zr+2].

What is the InChIKey of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-hex-1-ynyl-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium(2+)?

The InChIKey is JDILEEMCYWRJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H73NO2.2CH3.Zr/c1-8-9-10-11-16-39-27-56(50-19-14-12-17-48(50)52-29-46(60(2,3)4)31-54(58(52)65)62-33-40-21-41(34-62)23-42(22-40)35-62)64-57(28-39)51-20-15-13-18-49(51)53-30-47(61(5,6)7)32-55(59(53)66)63-36-43-24-44(37-63)26-45(25-43)38-63;;;/h12-15,17-20,27-32,40-45,65-66H,8-10,21-26,33-38H2,1-7H3;2*1H3;/q;2*-1;+2.

What are the key properties of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-hex-1-ynyl-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium(2+)?

2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-hex-1-ynyl-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium(2+) has a molecular weight of 997.58 g/mol, XLogP of 17.13, 8 rotatable bonds, 2 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-tert-butyl-2-hydroxyphenyl]phenyl]-4-hex-1-ynyl-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium(2+) is sourced from PubChem (CID 176878366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).