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

C60H73HfNO2-2 — CID 170668303

IUPAC2-(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
SMILESC=[N+]1C(c2ccccc2-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)=CC=C[C-]1c1ccccc1-c1cc(C(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O.[CH3-].[CH3-].[Hf]
InChIInChI=1S/C58H67NO2.2CH3.Hf/c1-55(2,3)41-25-47(53(60)49(27-41)57-29-35-19-36(30-57)21-37(20-35)31-57)43-13-8-10-15-45(43)51-17-12-18-52(59(51)7)46-16-11-9-14-44(46)48-26-42(56(4,5)6)28-50(54(48)61)58-32-38-22-39(33-58)24-40(23-38)34-58;;;/h8-18,25-28,35-40,60-61H,7,19-24,29-34H2,1-6H3;2*1H3;/q;2*-1;
InChIKeyFJZSRGLEKWQTDD-UHFFFAOYSA-N
MW1018.74 g/mol
LogP15.06
Rot. Bonds6

About 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

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 (PubChem CID 170668303) has the molecular formula C60H73HfNO2-2 and a molecular weight of 1018.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID170668303
Molecular FormulaC60H73HfNO2-2
Molecular Weight1018.74 g/mol
Exact Mass1019.51
IUPAC Name2-(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
SMILESC=[N+]1C(c2ccccc2-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)=CC=C[C-]1c1ccccc1-c1cc(C(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O.[CH3-].[CH3-].[Hf]
InChIInChI=1S/C58H67NO2.2CH3.Hf/c1-55(2,3)41-25-47(53(60)49(27-41)57-29-35-19-36(30-57)21-37(20-35)31-57)43-13-8-10-15-45(43)51-17-12-18-52(59(51)7)46-16-11-9-14-44(46)48-26-42(56(4,5)6)28-50(54(48)61)58-32-38-22-39(33-58)24-40(23-38)34-58;;;/h8-18,25-28,35-40,60-61H,7,19-24,29-34H2,1-6H3;2*1H3;/q;2*-1;
InChIKeyFJZSRGLEKWQTDD-UHFFFAOYSA-N
XLogP15.06
TPSA43.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.74
LogP ≤ 515.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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]-1-methylidenepyridin-1-ium-2-id-2-yl]phenyl]-4-tert-butylphenol
CID 170668304
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-1-methylidenepyridin-1-ium-2-id-2-yl]phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 170668290
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]-5-tert-butylphenyl]-1-methylidenepyridin-1-ium-2-id-2-yl]-4-tert-butylphenyl]-4-methylphenol
CID 154622707
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-[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-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-(trihexylsilylmethyl)-2-pyridinyl]phenyl]-4-tert-butylphenol;carbanide;zirconium
CID 176878394
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)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol
CID 153236949

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]-1-methylidenepyridin-1-ium-2-id-2-yl]phenyl]-4-tert-butylphenol;carbanide;hafnium?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=[N+]1C(c2ccccc2-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)=CC=C[C-]1c1ccccc1-c1cc(C(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O.[CH3-].[CH3-].[Hf].
What is the InChIKey of 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?
The InChIKey is FJZSRGLEKWQTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H67NO2.2CH3.Hf/c1-55(2,3)41-25-47(53(60)49(27-41)57-29-35-19-36(30-57)21-37(20-35)31-57)43-13-8-10-15-45(43)51-17-12-18-52(59(51)7)46-16-11-9-14-44(46)48-26-42(56(4,5)6)28-50(54(48)61)58-32-38-22-39(33-58)24-40(23-38)34-58;;;/h8-18,25-28,35-40,60-61H,7,19-24,29-34H2,1-6H3;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]-1-methylidenepyridin-1-ium-2-id-2-yl]phenyl]-4-tert-butylphenol;carbanide;hafnium?
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 has a molecular weight of 1018.74 g/mol, XLogP of 15.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 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]-1-methylidenepyridin-1-ium-2-id-2-yl]phenyl]-4-tert-butylphenol;carbanide;hafnium is sourced from PubChem (CID 170668303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).