2,4-bis(1-adamantyl)-6-[2-[6-[2-[3,5-bis(1-adamantyl)-2-hydroxyphenyl]phenyl]-2-pyridinyl]phenyl]phenol;methanidylbenzene;zirconium

C83H91NO2Zr-2 — CID 154622637

About 2,4-bis(1-adamantyl)-6-[2-[6-[2-[3,5-bis(1-adamantyl)-2-hydroxyphenyl]phenyl]-2-pyridinyl]phenyl]phenol;methanidylbenzene;zirconium

2,4-bis(1-adamantyl)-6-[2-[6-[2-[3,5-bis(1-adamantyl)-2-hydroxyphenyl]phenyl]-2-pyridinyl]phenyl]phenol;methanidylbenzene;zirconium (PubChem CID 154622637) has the molecular formula C83H91NO2Zr-2 and a molecular weight of 1225.87 g/mol. Its IUPAC name is 2,4-bis(1-adamantyl)-6-[2-[6-[2-[3,5-bis(1-adamantyl)-2-hydroxyphenyl]phenyl]-2-pyridinyl]phenyl]phenol;methanidylbenzene;zirconium.

Molecular Properties

• Compound Name: 2,4-bis(1-adamantyl)-6-[2-[6-[2-[3,5-bis(1-adamantyl)-2-hydroxyphenyl]phenyl]-2-pyridinyl]phenyl]phenol;methanidylbenzene;zirconium
• PubChem CID: 154622637
• Molecular Formula: C83H91NO2Zr-2
• Molecular Weight: 1225.87 g/mol
• Exact Mass: 1223.61
• IUPAC Name: 2,4-bis(1-adamantyl)-6-[2-[6-[2-[3,5-bis(1-adamantyl)-2-hydroxyphenyl]phenyl]-2-pyridinyl]phenyl]phenol;methanidylbenzene;zirconium
• SMILES: Oc1c(-c2ccccc2-c2cccc(-c3ccccc3-c3cc(C45CC6CC(CC(C6)C4)C5)cc(C45CC6CC(CC(C6)C4)C5)c3O)n2)cc(C23CC4CC(CC(C4)C2)C3)cc1C12CC3CC(CC(C3)C1)C2.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr]
• InChI: InChI=1S/C69H77NO2.2C7H7.Zr/c71-64-58(24-52(66-28-40-12-41(29-66)14-42(13-40)30-66)26-60(64)68-34-46-18-47(35-68)20-48(19-46)36-68)54-6-1-3-8-56(54)62-10-5-11-63(70-62)57-9-4-2-7-55(57)59-25-53(67-31-43-15-44(32-67)17-45(16-43)33-67)27-61(65(59)72)69-37-49-21-50(38-69)23-51(22-49)39-69;2*1-7-5-3-2-4-6-7;/h1-11,24-27,40-51,71-72H,12-23,28-39H2;2*2-6H,1H2;/q;2*-1
• InChIKey: ONVZTXRMPCCIPG-UHFFFAOYSA-N
• XLogP: 20.77
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1225.87
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	2
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 2,4-bis(1-adamantyl)-6-[2-[6-[2-[3,5-bis(1-adamantyl)-2-hydroxyphenyl]phenyl]-2-pyridinyl]phenyl]phenol;methanidylbenzene;zirconium?

The IUPAC name of 2,4-bis(1-adamantyl)-6-[2-[6-[2-[3,5-bis(1-adamantyl)-2-hydroxyphenyl]phenyl]-2-pyridinyl]phenyl]phenol;methanidylbenzene;zirconium (CID 154622637) is 2,4-bis(1-adamantyl)-6-[2-[6-[2-[3,5-bis(1-adamantyl)-2-hydroxyphenyl]phenyl]-2-pyridinyl]phenyl]phenol;methanidylbenzene;zirconium.

What is the SMILES notation for 2,4-bis(1-adamantyl)-6-[2-[6-[2-[3,5-bis(1-adamantyl)-2-hydroxyphenyl]phenyl]-2-pyridinyl]phenyl]phenol;methanidylbenzene;zirconium?

The canonical SMILES for 2,4-bis(1-adamantyl)-6-[2-[6-[2-[3,5-bis(1-adamantyl)-2-hydroxyphenyl]phenyl]-2-pyridinyl]phenyl]phenol;methanidylbenzene;zirconium is Oc1c(-c2ccccc2-c2cccc(-c3ccccc3-c3cc(C45CC6CC(CC(C6)C4)C5)cc(C45CC6CC(CC(C6)C4)C5)c3O)n2)cc(C23CC4CC(CC(C4)C2)C3)cc1C12CC3CC(CC(C3)C1)C2.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr].

What is the InChIKey of 2,4-bis(1-adamantyl)-6-[2-[6-[2-[3,5-bis(1-adamantyl)-2-hydroxyphenyl]phenyl]-2-pyridinyl]phenyl]phenol;methanidylbenzene;zirconium?

The InChIKey is ONVZTXRMPCCIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H77NO2.2C7H7.Zr/c71-64-58(24-52(66-28-40-12-41(29-66)14-42(13-40)30-66)26-60(64)68-34-46-18-47(35-68)20-48(19-46)36-68)54-6-1-3-8-56(54)62-10-5-11-63(70-62)57-9-4-2-7-55(57)59-25-53(67-31-43-15-44(32-67)17-45(16-43)33-67)27-61(65(59)72)69-37-49-21-50(38-69)23-51(22-49)39-69;2*1-7-5-3-2-4-6-7;/h1-11,24-27,40-51,71-72H,12-23,28-39H2;2*2-6H,1H2;/q;2*-1;.

What are the key properties of 2,4-bis(1-adamantyl)-6-[2-[6-[2-[3,5-bis(1-adamantyl)-2-hydroxyphenyl]phenyl]-2-pyridinyl]phenyl]phenol;methanidylbenzene;zirconium?

2,4-bis(1-adamantyl)-6-[2-[6-[2-[3,5-bis(1-adamantyl)-2-hydroxyphenyl]phenyl]-2-pyridinyl]phenyl]phenol;methanidylbenzene;zirconium has a molecular weight of 1225.87 g/mol, XLogP of 20.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(1-adamantyl)-6-[2-[6-[2-[3,5-bis(1-adamantyl)-2-hydroxyphenyl]phenyl]-2-pyridinyl]phenyl]phenol;methanidylbenzene;zirconium is sourced from PubChem (CID 154622637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).