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

C73H82NO+ — CID 89290943

IUPAC4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-butylphenyl)pyridin-1-ium-1-yl]-2,6-bis(4-butylphenyl)phenol
SMILESCCCCc1ccc(-c2cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)[n+](-c3cc(-c4ccc(CCCC)cc4)c(O)c(-c4ccc(CCCC)cc4)c3)c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)cc1
InChIInChI=1S/C73H81NO/c1-4-7-10-49-13-19-58(20-14-49)63-39-69(61-25-29-64(30-26-61)72-43-52-33-53(44-72)35-54(34-52)45-72)74(70(40-63)62-27-31-65(32-28-62)73-46-55-36-56(47-73)38-57(37-55)48-73)66-41-67(59-21-15-50(16-22-59)11-8-5-2)71(75)68(42-66)60-23-17-51(18-24-60)12-9-6-3/h13-32,39-42,52-57H,4-12,33-38,43-48H2,1-3H3/p+1
InChIKeyOEOJBHZAJNXXDB-UHFFFAOYSA-O
MW989.46 g/mol
LogP18.97
Rot. Bonds17

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

4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-butylphenyl)pyridin-1-ium-1-yl]-2,6-bis(4-butylphenyl)phenol (PubChem CID 89290943) has the molecular formula C73H82NO+ and a molecular weight of 989.46 g/mol. Its IUPAC name is 4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-butylphenyl)pyridin-1-ium-1-yl]-2,6-bis(4-butylphenyl)phenol.

Molecular Properties

Compound Name4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-butylphenyl)pyridin-1-ium-1-yl]-2,6-bis(4-butylphenyl)phenol
PubChem CID89290943
Molecular FormulaC73H82NO+
Molecular Weight989.46 g/mol
Exact Mass988.64
IUPAC Name4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-butylphenyl)pyridin-1-ium-1-yl]-2,6-bis(4-butylphenyl)phenol
SMILESCCCCc1ccc(-c2cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)[n+](-c3cc(-c4ccc(CCCC)cc4)c(O)c(-c4ccc(CCCC)cc4)c3)c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)cc1
InChIInChI=1S/C73H81NO/c1-4-7-10-49-13-19-58(20-14-49)63-39-69(61-25-29-64(30-26-61)72-43-52-33-53(44-72)35-54(34-52)45-72)74(70(40-63)62-27-31-65(32-28-62)73-46-55-36-56(47-73)38-57(37-55)48-73)66-41-67(59-21-15-50(16-22-59)11-8-5-2)71(75)68(42-66)60-23-17-51(18-24-60)12-9-6-3/h13-32,39-42,52-57H,4-12,33-38,43-48H2,1-3H3/p+1
InChIKeyOEOJBHZAJNXXDB-UHFFFAOYSA-O
XLogP18.97
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.46
LogP ≤ 518.97
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-butylphenyl)pyridin-1-ium-1-yl]-2,6-bis(4-butylphenyl)phenol?
The IUPAC name of 4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-butylphenyl)pyridin-1-ium-1-yl]-2,6-bis(4-butylphenyl)phenol (CID 89290943) is 4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-butylphenyl)pyridin-1-ium-1-yl]-2,6-bis(4-butylphenyl)phenol.
What is the SMILES notation for 4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-butylphenyl)pyridin-1-ium-1-yl]-2,6-bis(4-butylphenyl)phenol?
The canonical SMILES for 4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-butylphenyl)pyridin-1-ium-1-yl]-2,6-bis(4-butylphenyl)phenol is CCCCc1ccc(-c2cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)[n+](-c3cc(-c4ccc(CCCC)cc4)c(O)c(-c4ccc(CCCC)cc4)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-butylphenyl)pyridin-1-ium-1-yl]-2,6-bis(4-butylphenyl)phenol?
The InChIKey is OEOJBHZAJNXXDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C73H81NO/c1-4-7-10-49-13-19-58(20-14-49)63-39-69(61-25-29-64(30-26-61)72-43-52-33-53(44-72)35-54(34-52)45-72)74(70(40-63)62-27-31-65(32-28-62)73-46-55-36-56(47-73)38-57(37-55)48-73)66-41-67(59-21-15-50(16-22-59)11-8-5-2)71(75)68(42-66)60-23-17-51(18-24-60)12-9-6-3/h13-32,39-42,52-57H,4-12,33-38,43-48H2,1-3H3/p+1.
What are the key properties of 4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-butylphenyl)pyridin-1-ium-1-yl]-2,6-bis(4-butylphenyl)phenol?
4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-butylphenyl)pyridin-1-ium-1-yl]-2,6-bis(4-butylphenyl)phenol has a molecular weight of 989.46 g/mol, XLogP of 18.97, 17 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-butylphenyl)pyridin-1-ium-1-yl]-2,6-bis(4-butylphenyl)phenol is sourced from PubChem (CID 89290943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).