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

C66H83NO2 — CID 170668290

IUPAC2-(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
SMILESC=[N+]1C(c2ccccc2-c2cc(C(C)(C)CC(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)=CC=C[C-]1c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C66H83NO2/c1-61(2,3)39-63(7,8)47-29-53(59(68)55(31-47)65-33-41-23-42(34-65)25-43(24-41)35-65)49-17-12-14-19-51(49)57-21-16-22-58(67(57)11)52-20-15-13-18-50(52)54-30-48(64(9,10)40-62(4,5)6)32-56(60(54)69)66-36-44-26-45(37-66)28-46(27-44)38-66/h12-22,29-32,41-46,68-69H,11,23-28,33-40H2,1-10H3
InChIKeyVRAIFKCXYHWIAG-UHFFFAOYSA-N
MW922.39 g/mol
LogP17.00
Rot. Bonds10

About 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

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 (PubChem CID 170668290) has the molecular formula C66H83NO2 and a molecular weight of 922.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID170668290
Molecular FormulaC66H83NO2
Molecular Weight922.39 g/mol
Exact Mass921.64
IUPAC Name2-(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
SMILESC=[N+]1C(c2ccccc2-c2cc(C(C)(C)CC(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)=CC=C[C-]1c1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C66H83NO2/c1-61(2,3)39-63(7,8)47-29-53(59(68)55(31-47)65-33-41-23-42(34-65)25-43(24-41)35-65)49-17-12-14-19-51(49)57-21-16-22-58(67(57)11)52-20-15-13-18-50(52)54-30-48(64(9,10)40-62(4,5)6)32-56(60(54)69)66-36-44-26-45(37-66)28-46(27-44)38-66/h12-22,29-32,41-46,68-69H,11,23-28,33-40H2,1-10H3
InChIKeyVRAIFKCXYHWIAG-UHFFFAOYSA-N
XLogP17.00
TPSA43.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.39
LogP ≤ 517.00
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=[N+]1C(c2ccccc2-c2cc(C(C)(C)CC(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)=CC=C[C-]1c1ccccc1-c1cc(C(C)(C)CC(C)(C)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-(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?
The InChIKey is VRAIFKCXYHWIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H83NO2/c1-61(2,3)39-63(7,8)47-29-53(59(68)55(31-47)65-33-41-23-42(34-65)25-43(24-41)35-65)49-17-12-14-19-51(49)57-21-16-22-58(67(57)11)52-20-15-13-18-50(52)54-30-48(64(9,10)40-62(4,5)6)32-56(60(54)69)66-36-44-26-45(37-66)28-46(27-44)38-66/h12-22,29-32,41-46,68-69H,11,23-28,33-40H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 922.39 g/mol, XLogP of 17.00, 10 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-(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 is sourced from PubChem (CID 170668290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).