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

C60H71NO2 — CID 154622707

IUPAC2-(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
SMILESC=[N+]1C(c2cc(C(C)(C)C)ccc2-c2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2O)=CC=C[C-]1c1cc(C(C)(C)C)ccc1-c1cc(C)cc(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C60H71NO2/c1-35-17-49(55(62)51(19-35)59-29-37-21-38(30-59)23-39(22-37)31-59)45-15-13-43(57(3,4)5)27-47(45)53-11-10-12-54(61(53)9)48-28-44(58(6,7)8)14-16-46(48)50-18-36(2)20-52(56(50)63)60-32-40-24-41(33-60)26-42(25-40)34-60/h10-20,27-28,37-42,62-63H,9,21-26,29-34H2,1-8H3
InChIKeyMTTSOVKWLFCGBF-UHFFFAOYSA-N
MW838.23 g/mol
LogP14.78
Rot. Bonds6

About 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

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 (PubChem CID 154622707) has the molecular formula C60H71NO2 and a molecular weight of 838.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID154622707
Molecular FormulaC60H71NO2
Molecular Weight838.23 g/mol
Exact Mass837.55
IUPAC Name2-(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
SMILESC=[N+]1C(c2cc(C(C)(C)C)ccc2-c2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2O)=CC=C[C-]1c1cc(C(C)(C)C)ccc1-c1cc(C)cc(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C60H71NO2/c1-35-17-49(55(62)51(19-35)59-29-37-21-38(30-59)23-39(22-37)31-59)45-15-13-43(57(3,4)5)27-47(45)53-11-10-12-54(61(53)9)48-28-44(58(6,7)8)14-16-46(48)50-18-36(2)20-52(56(50)63)60-32-40-24-41(33-60)26-42(25-40)34-60/h10-20,27-28,37-42,62-63H,9,21-26,29-34H2,1-8H3
InChIKeyMTTSOVKWLFCGBF-UHFFFAOYSA-N
XLogP14.78
TPSA43.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.23
LogP ≤ 514.78
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=[N+]1C(c2cc(C(C)(C)C)ccc2-c2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2O)=CC=C[C-]1c1cc(C(C)(C)C)ccc1-c1cc(C)cc(C23CC4CC(CC(C4)C2)C3)c1O.
What is the InChIKey of 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?
The InChIKey is MTTSOVKWLFCGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H71NO2/c1-35-17-49(55(62)51(19-35)59-29-37-21-38(30-59)23-39(22-37)31-59)45-15-13-43(57(3,4)5)27-47(45)53-11-10-12-54(61(53)9)48-28-44(58(6,7)8)14-16-46(48)50-18-36(2)20-52(56(50)63)60-32-40-24-41(33-60)26-42(25-40)34-60/h10-20,27-28,37-42,62-63H,9,21-26,29-34H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 838.23 g/mol, XLogP of 14.78, 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)-2-hydroxy-5-methylphenyl]-5-tert-butylphenyl]-1-methylidenepyridin-1-ium-2-id-2-yl]-4-tert-butylphenyl]-4-methylphenol is sourced from PubChem (CID 154622707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).