2-[2-[[4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]oxy]-3-methylphenyl]-5-phenyl-1,3,4-oxadiazole

C33H34N4O2 — CID 166442651

IUPAC2-[2-[[4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]oxy]-3-methylphenyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(-c3ccccc3)o2)c1Oc1cc(C(C)(C)C)cc(-c2cc(C(C)(C)C)ccn2)n1
InChIInChI=1S/C33H34N4O2/c1-21-12-11-15-25(31-37-36-30(39-31)22-13-9-8-10-14-22)29(21)38-28-20-24(33(5,6)7)19-27(35-28)26-18-23(16-17-34-26)32(2,3)4/h8-20H,1-7H3
InChIKeyKHPZINXRXVGGQV-UHFFFAOYSA-N
MW518.66 g/mol
LogP8.56
Rot. Bonds5

About 2-[2-[[4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]oxy]-3-methylphenyl]-5-phenyl-1,3,4-oxadiazole

2-[2-[[4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]oxy]-3-methylphenyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 166442651) has the molecular formula C33H34N4O2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[2-[[4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]oxy]-3-methylphenyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[[4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]oxy]-3-methylphenyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID166442651
Molecular FormulaC33H34N4O2
Molecular Weight518.66 g/mol
Exact Mass518.27
IUPAC Name2-[2-[[4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]oxy]-3-methylphenyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(-c3ccccc3)o2)c1Oc1cc(C(C)(C)C)cc(-c2cc(C(C)(C)C)ccn2)n1
InChIInChI=1S/C33H34N4O2/c1-21-12-11-15-25(31-37-36-30(39-31)22-13-9-8-10-14-22)29(21)38-28-20-24(33(5,6)7)19-27(35-28)26-18-23(16-17-34-26)32(2,3)4/h8-20H,1-7H3
InChIKeyKHPZINXRXVGGQV-UHFFFAOYSA-N
XLogP8.56
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]oxy]-3-methylphenyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[[4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]oxy]-3-methylphenyl]-5-phenyl-1,3,4-oxadiazole (CID 166442651) is 2-[2-[[4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]oxy]-3-methylphenyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[[4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]oxy]-3-methylphenyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[[4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]oxy]-3-methylphenyl]-5-phenyl-1,3,4-oxadiazole is Cc1cccc(-c2nnc(-c3ccccc3)o2)c1Oc1cc(C(C)(C)C)cc(-c2cc(C(C)(C)C)ccn2)n1.
What is the InChIKey of 2-[2-[[4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]oxy]-3-methylphenyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is KHPZINXRXVGGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O2/c1-21-12-11-15-25(31-37-36-30(39-31)22-13-9-8-10-14-22)29(21)38-28-20-24(33(5,6)7)19-27(35-28)26-18-23(16-17-34-26)32(2,3)4/h8-20H,1-7H3.
What are the key properties of 2-[2-[[4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]oxy]-3-methylphenyl]-5-phenyl-1,3,4-oxadiazole?
2-[2-[[4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]oxy]-3-methylphenyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 518.66 g/mol, XLogP of 8.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]oxy]-3-methylphenyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 166442651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).