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

C78H111NO2SiZr-2 — CID 176878394

IUPAC2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-(trihexylsilylmethyl)-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium
SMILESCCCCCC[Si](CCCCCC)(CCCCCC)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]
InChIInChI=1S/C76H105NO2Si.2CH3.Zr/c1-10-13-16-23-30-80(31-24-17-14-11-2,32-25-18-15-12-3)51-58-39-69(63-28-21-19-26-61(63)65-41-59(73(4,5)6)43-67(71(65)78)75-45-52-33-53(46-75)35-54(34-52)47-75)77-70(40-58)64-29-22-20-27-62(64)66-42-60(74(7,8)9)44-68(72(66)79)76-48-55-36-56(49-76)38-57(37-55)50-76;;;/h19-22,26-29,39-44,52-57,78-79H,10-18,23-25,30-38,45-51H2,1-9H3;2*1H3;/q;2*-1;
InChIKeyMGKJWIKRCRNHHD-UHFFFAOYSA-N
MW1214.06 g/mol
LogP22.86
Rot. Bonds23

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

2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-(trihexylsilylmethyl)-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium (PubChem CID 176878394) has the molecular formula C78H111NO2SiZr-2 and a molecular weight of 1214.06 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-(trihexylsilylmethyl)-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium.

Molecular Properties

Compound Name2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-(trihexylsilylmethyl)-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium
PubChem CID176878394
Molecular FormulaC78H111NO2SiZr-2
Molecular Weight1214.06 g/mol
Exact Mass1211.74
IUPAC Name2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-(trihexylsilylmethyl)-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium
SMILESCCCCCC[Si](CCCCCC)(CCCCCC)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]
InChIInChI=1S/C76H105NO2Si.2CH3.Zr/c1-10-13-16-23-30-80(31-24-17-14-11-2,32-25-18-15-12-3)51-58-39-69(63-28-21-19-26-61(63)65-41-59(73(4,5)6)43-67(71(65)78)75-45-52-33-53(46-75)35-54(34-52)47-75)77-70(40-58)64-29-22-20-27-62(64)66-42-60(74(7,8)9)44-68(72(66)79)76-48-55-36-56(49-76)38-57(37-55)50-76;;;/h19-22,26-29,39-44,52-57,78-79H,10-18,23-25,30-38,45-51H2,1-9H3;2*1H3;/q;2*-1;
InChIKeyMGKJWIKRCRNHHD-UHFFFAOYSA-N
XLogP22.86
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001214.06
LogP ≤ 522.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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)-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-ethoxy-2-pyridinyl]phenyl]-4-tert-butylphenol;zirconium
CID 176878378
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-[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)-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]phenyl]-1-methylidenepyridin-1-ium-2-id-2-yl]phenyl]-4-tert-butylphenol;carbanide;hafnium
CID 170668303
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
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
2-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-methylphenyl]-2-pyridinyl]-4-methylphenyl]-4-tert-butyl-6-(3-tricyclo[5.3.1.04,9]undecanyl)phenol
CID 155058199

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-(trihexylsilylmethyl)-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium?
The IUPAC name of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-(trihexylsilylmethyl)-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium (CID 176878394) is 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-(trihexylsilylmethyl)-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium.
What is the SMILES notation for 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-(trihexylsilylmethyl)-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium?
The canonical SMILES for 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-(trihexylsilylmethyl)-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium is CCCCCC[Si](CCCCCC)(CCCCCC)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].
What is the InChIKey of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-(trihexylsilylmethyl)-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium?
The InChIKey is MGKJWIKRCRNHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H105NO2Si.2CH3.Zr/c1-10-13-16-23-30-80(31-24-17-14-11-2,32-25-18-15-12-3)51-58-39-69(63-28-21-19-26-61(63)65-41-59(73(4,5)6)43-67(71(65)78)75-45-52-33-53(46-75)35-54(34-52)47-75)77-70(40-58)64-29-22-20-27-62(64)66-42-60(74(7,8)9)44-68(72(66)79)76-48-55-36-56(49-76)38-57(37-55)50-76;;;/h19-22,26-29,39-44,52-57,78-79H,10-18,23-25,30-38,45-51H2,1-9H3;2*1H3;/q;2*-1;.
What are the key properties of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-(trihexylsilylmethyl)-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium?
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-(trihexylsilylmethyl)-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium has a molecular weight of 1214.06 g/mol, XLogP of 22.86, 23 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-(trihexylsilylmethyl)-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium is sourced from PubChem (CID 176878394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).