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

C59H69NO3Zr — CID 176878378

IUPAC2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-ethoxy-2-pyridinyl]phenyl]-4-tert-butylphenol;zirconium
SMILESCCOc1cc(-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.[Zr]
InChIInChI=1S/C59H69NO3.Zr/c1-8-63-43-27-52(46-15-11-9-13-44(46)48-23-41(56(2,3)4)25-50(54(48)61)58-29-35-17-36(30-58)19-37(18-35)31-58)60-53(28-43)47-16-12-10-14-45(47)49-24-42(57(5,6)7)26-51(55(49)62)59-32-38-20-39(33-59)22-40(21-38)34-59;/h9-16,23-28,35-40,61-62H,8,17-22,29-34H2,1-7H3;
InChIKeyCFMTXMWOZIBRSM-UHFFFAOYSA-N
MW931.43 g/mol
LogP15.09
Rot. Bonds8

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

2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-ethoxy-2-pyridinyl]phenyl]-4-tert-butylphenol;zirconium (PubChem CID 176878378) has the molecular formula C59H69NO3Zr and a molecular weight of 931.43 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-ethoxy-2-pyridinyl]phenyl]-4-tert-butylphenol;zirconium.

Molecular Properties

Compound Name2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-ethoxy-2-pyridinyl]phenyl]-4-tert-butylphenol;zirconium
PubChem CID176878378
Molecular FormulaC59H69NO3Zr
Molecular Weight931.43 g/mol
Exact Mass929.43
IUPAC Name2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-ethoxy-2-pyridinyl]phenyl]-4-tert-butylphenol;zirconium
SMILESCCOc1cc(-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.[Zr]
InChIInChI=1S/C59H69NO3.Zr/c1-8-63-43-27-52(46-15-11-9-13-44(46)48-23-41(56(2,3)4)25-50(54(48)61)58-29-35-17-36(30-58)19-37(18-35)31-58)60-53(28-43)47-16-12-10-14-45(47)49-24-42(57(5,6)7)26-51(55(49)62)59-32-38-20-39(33-59)22-40(21-38)34-59;/h9-16,23-28,35-40,61-62H,8,17-22,29-34H2,1-7H3;
InChIKeyCFMTXMWOZIBRSM-UHFFFAOYSA-N
XLogP15.09
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.43
LogP ≤ 515.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-butyl-2-pyridinyl]phenyl]-4-tert-butylphenol
CID 176718289
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-[tert-butyl(dimethyl)silyl]-2-pyridinyl]phenyl]-4-tert-butylphenol;zirconium
CID 176878364
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium
CID 176878390
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
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-(trihexylsilylmethyl)-2-pyridinyl]phenyl]-4-tert-butylphenol
CID 176718296
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]-5-tert-butylphenyl]-4-methoxy-2-pyridinyl]-4-tert-butylphenyl]-4-methylphenol;2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]-5-tert-butylphenyl]-2-pyridinyl]-4-tert-butylphenyl]-4-methylphenol;carbanide;hafnium
CID 159174215
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-methylphenyl]-4-methoxy-2-pyridinyl]-4-methylphenyl]-4-tert-butylphenol;2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-propan-2-ylphenyl]-2-pyridinyl]-4-propan-2-ylphenyl]-4-tert-butylphenol;2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-fluoro-2-hydroxyphenyl]-5-propan-2-ylphenyl]-4-methoxy-2-pyridinyl]-4-propan-2-ylphenyl]-4-fluorophenol;carbanide;hafnium;zirconium
CID 159130423
4-tert-butyl-2-[2-[6-[2-[3-tert-butyl-5-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-5-methylphenyl]-4-methoxy-2-pyridinyl]-4-methylphenyl]-6-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenol
CID 155062539
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-1-methylidenepyridin-1-ium-2-id-2-yl]phenyl]-4-tert-butylphenol;carbanide;hafnium
CID 170668303
2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol
CID 153236949
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-1-methylidenepyridin-1-ium-2-id-2-yl]phenyl]-4-tert-butylphenol
CID 170668304
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

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-ethoxy-2-pyridinyl]phenyl]-4-tert-butylphenol;zirconium?
The IUPAC name of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-ethoxy-2-pyridinyl]phenyl]-4-tert-butylphenol;zirconium (CID 176878378) is 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-ethoxy-2-pyridinyl]phenyl]-4-tert-butylphenol;zirconium.
What is the SMILES notation for 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-ethoxy-2-pyridinyl]phenyl]-4-tert-butylphenol;zirconium?
The canonical SMILES for 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-ethoxy-2-pyridinyl]phenyl]-4-tert-butylphenol;zirconium is CCOc1cc(-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.[Zr].
What is the InChIKey of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-ethoxy-2-pyridinyl]phenyl]-4-tert-butylphenol;zirconium?
The InChIKey is CFMTXMWOZIBRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H69NO3.Zr/c1-8-63-43-27-52(46-15-11-9-13-44(46)48-23-41(56(2,3)4)25-50(54(48)61)58-29-35-17-36(30-58)19-37(18-35)31-58)60-53(28-43)47-16-12-10-14-45(47)49-24-42(57(5,6)7)26-51(55(49)62)59-32-38-20-39(33-59)22-40(21-38)34-59;/h9-16,23-28,35-40,61-62H,8,17-22,29-34H2,1-7H3;.
What are the key properties of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-ethoxy-2-pyridinyl]phenyl]-4-tert-butylphenol;zirconium?
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-ethoxy-2-pyridinyl]phenyl]-4-tert-butylphenol;zirconium has a molecular weight of 931.43 g/mol, XLogP of 15.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-ethoxy-2-pyridinyl]phenyl]-4-tert-butylphenol;zirconium is sourced from PubChem (CID 176878378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).