4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-tert-butylphenyl)pyridin-1-ium-1-yl]-2,6-ditert-butylphenol

C61H74NO+ — CID 89375558

IUPAC4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-tert-butylphenyl)pyridin-1-ium-1-yl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)[n+](-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)cc1
InChIInChI=1S/C61H73NO/c1-57(2,3)48-16-10-44(11-17-48)47-28-54(45-12-18-49(19-13-45)60-32-38-22-39(33-60)24-40(23-38)34-60)62(51-30-52(58(4,5)6)56(63)53(31-51)59(7,8)9)55(29-47)46-14-20-50(21-15-46)61-35-41-25-42(36-61)27-43(26-41)37-61/h10-21,28-31,38-43H,22-27,32-37H2,1-9H3/p+1
InChIKeyYQKAAVJKKNQVNG-UHFFFAOYSA-O
MW837.27 g/mol
LogP15.50
Rot. Bonds6

About 4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-tert-butylphenyl)pyridin-1-ium-1-yl]-2,6-ditert-butylphenol

4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-tert-butylphenyl)pyridin-1-ium-1-yl]-2,6-ditert-butylphenol (PubChem CID 89375558) has the molecular formula C61H74NO+ and a molecular weight of 837.27 g/mol. Its IUPAC name is 4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-tert-butylphenyl)pyridin-1-ium-1-yl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-tert-butylphenyl)pyridin-1-ium-1-yl]-2,6-ditert-butylphenol
PubChem CID89375558
Molecular FormulaC61H74NO+
Molecular Weight837.27 g/mol
Exact Mass836.58
IUPAC Name4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-tert-butylphenyl)pyridin-1-ium-1-yl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)[n+](-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)cc1
InChIInChI=1S/C61H73NO/c1-57(2,3)48-16-10-44(11-17-48)47-28-54(45-12-18-49(19-13-45)60-32-38-22-39(33-60)24-40(23-38)34-60)62(51-30-52(58(4,5)6)56(63)53(31-51)59(7,8)9)55(29-47)46-14-20-50(21-15-46)61-35-41-25-42(36-61)27-43(26-41)37-61/h10-21,28-31,38-43H,22-27,32-37H2,1-9H3/p+1
InChIKeyYQKAAVJKKNQVNG-UHFFFAOYSA-O
XLogP15.50
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.27
LogP ≤ 515.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-tert-butylphenyl)pyridin-1-ium-1-yl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-tert-butylphenyl)pyridin-1-ium-1-yl]-2,6-ditert-butylphenol (CID 89375558) is 4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-tert-butylphenyl)pyridin-1-ium-1-yl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-tert-butylphenyl)pyridin-1-ium-1-yl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-tert-butylphenyl)pyridin-1-ium-1-yl]-2,6-ditert-butylphenol is CC(C)(C)c1ccc(-c2cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)[n+](-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)cc1.
What is the InChIKey of 4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-tert-butylphenyl)pyridin-1-ium-1-yl]-2,6-ditert-butylphenol?
The InChIKey is YQKAAVJKKNQVNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H73NO/c1-57(2,3)48-16-10-44(11-17-48)47-28-54(45-12-18-49(19-13-45)60-32-38-22-39(33-60)24-40(23-38)34-60)62(51-30-52(58(4,5)6)56(63)53(31-51)59(7,8)9)55(29-47)46-14-20-50(21-15-46)61-35-41-25-42(36-61)27-43(26-41)37-61/h10-21,28-31,38-43H,22-27,32-37H2,1-9H3/p+1.
What are the key properties of 4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-tert-butylphenyl)pyridin-1-ium-1-yl]-2,6-ditert-butylphenol?
4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-tert-butylphenyl)pyridin-1-ium-1-yl]-2,6-ditert-butylphenol has a molecular weight of 837.27 g/mol, XLogP of 15.50, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-tert-butylphenyl)pyridin-1-ium-1-yl]-2,6-ditert-butylphenol is sourced from PubChem (CID 89375558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).