2-tert-butyl-5-phenyl-1,3,4-oxadiazole;bis(2-tert-butylpyridine);4-tert-butylpyrimidine;bis(2-tert-butylquinoline);methane

C65H86N8O — CID 158203335

IUPAC2-tert-butyl-5-phenyl-1,3,4-oxadiazole;bis(2-tert-butylpyridine);4-tert-butylpyrimidine;bis(2-tert-butylquinoline);methane
SMILESC.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccncn1.CC(C)(C)c1nnc(-c2ccccc2)o1
InChIInChI=1S/2C13H15N.C12H14N2O.2C9H13N.C8H12N2.CH4/c2*1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-12(2,3)11-14-13-10(15-11)9-7-5-4-6-8-9;2*1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-5-9-6-10-7;/h2*4-9H,1-3H3;4-8H,1-3H3;2*4-7H,1-3H3;4-6H,1-3H3;1H4
InChIKeyGBEWSXJPBKVQAB-UHFFFAOYSA-N
MW995.46 g/mol
LogP17.27
Rot. Bonds1

About 2-tert-butyl-5-phenyl-1,3,4-oxadiazole;bis(2-tert-butylpyridine);4-tert-butylpyrimidine;bis(2-tert-butylquinoline);methane

2-tert-butyl-5-phenyl-1,3,4-oxadiazole;bis(2-tert-butylpyridine);4-tert-butylpyrimidine;bis(2-tert-butylquinoline);methane (PubChem CID 158203335) has the molecular formula C65H86N8O and a molecular weight of 995.46 g/mol. Its IUPAC name is 2-tert-butyl-5-phenyl-1,3,4-oxadiazole;bis(2-tert-butylpyridine);4-tert-butylpyrimidine;bis(2-tert-butylquinoline);methane.

Molecular Properties

Compound Name2-tert-butyl-5-phenyl-1,3,4-oxadiazole;bis(2-tert-butylpyridine);4-tert-butylpyrimidine;bis(2-tert-butylquinoline);methane
PubChem CID158203335
Molecular FormulaC65H86N8O
Molecular Weight995.46 g/mol
Exact Mass994.69
IUPAC Name2-tert-butyl-5-phenyl-1,3,4-oxadiazole;bis(2-tert-butylpyridine);4-tert-butylpyrimidine;bis(2-tert-butylquinoline);methane
SMILESC.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccncn1.CC(C)(C)c1nnc(-c2ccccc2)o1
InChIInChI=1S/2C13H15N.C12H14N2O.2C9H13N.C8H12N2.CH4/c2*1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-12(2,3)11-14-13-10(15-11)9-7-5-4-6-8-9;2*1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-5-9-6-10-7;/h2*4-9H,1-3H3;4-8H,1-3H3;2*4-7H,1-3H3;4-6H,1-3H3;1H4
InChIKeyGBEWSXJPBKVQAB-UHFFFAOYSA-N
XLogP17.27
TPSA116.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.46
LogP ≤ 517.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 127042116
N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 127042288
2-(4-Fluorophenyl)-5-[4-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-2-yl]-1,3,4-oxadiazole
CID 53008653
4-N-[1-[6-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridin-2-ylquinolin-2-yl]ethyl]pyrimidine-4,5,6-triamine
CID 67599952
4-Amino-6-[2-[6-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridin-2-ylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 123790216
2-[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-YL]-N-[(pyridin-2-YL)methyl]quinazolin-4-amine
CID 53012985
2-(3-Fluorophenyl)-5-(6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl)-1,3,4-oxadiazole
CID 56804504
2-(3-fluorophenyl)-5-[(2S)-6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl]-1,3,4-oxadiazole
CID 95618202
2-(3-fluorophenyl)-5-[(2R)-6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl]-1,3,4-oxadiazole
CID 95618203
2-(3-Fluorophenyl)-5-[6-(5-fluoroquinazolin-4-yl)-6-azaspiro[2.5]octan-2-yl]-1,3,4-oxadiazole
CID 166201814
2-(3-Fluorophenyl)-5-[6-(6-fluoroquinazolin-4-yl)-6-azaspiro[2.5]octan-2-yl]-1,3,4-oxadiazole
CID 166201817
2-[6-(6,7-Difluoroquinazolin-4-yl)-6-azaspiro[2.5]octan-2-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 166215991

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-phenyl-1,3,4-oxadiazole;bis(2-tert-butylpyridine);4-tert-butylpyrimidine;bis(2-tert-butylquinoline);methane?
The IUPAC name of 2-tert-butyl-5-phenyl-1,3,4-oxadiazole;bis(2-tert-butylpyridine);4-tert-butylpyrimidine;bis(2-tert-butylquinoline);methane (CID 158203335) is 2-tert-butyl-5-phenyl-1,3,4-oxadiazole;bis(2-tert-butylpyridine);4-tert-butylpyrimidine;bis(2-tert-butylquinoline);methane.
What is the SMILES notation for 2-tert-butyl-5-phenyl-1,3,4-oxadiazole;bis(2-tert-butylpyridine);4-tert-butylpyrimidine;bis(2-tert-butylquinoline);methane?
The canonical SMILES for 2-tert-butyl-5-phenyl-1,3,4-oxadiazole;bis(2-tert-butylpyridine);4-tert-butylpyrimidine;bis(2-tert-butylquinoline);methane is C.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccncn1.CC(C)(C)c1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-tert-butyl-5-phenyl-1,3,4-oxadiazole;bis(2-tert-butylpyridine);4-tert-butylpyrimidine;bis(2-tert-butylquinoline);methane?
The InChIKey is GBEWSXJPBKVQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H15N.C12H14N2O.2C9H13N.C8H12N2.CH4/c2*1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-12(2,3)11-14-13-10(15-11)9-7-5-4-6-8-9;2*1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-5-9-6-10-7;/h2*4-9H,1-3H3;4-8H,1-3H3;2*4-7H,1-3H3;4-6H,1-3H3;1H4.
What are the key properties of 2-tert-butyl-5-phenyl-1,3,4-oxadiazole;bis(2-tert-butylpyridine);4-tert-butylpyrimidine;bis(2-tert-butylquinoline);methane?
2-tert-butyl-5-phenyl-1,3,4-oxadiazole;bis(2-tert-butylpyridine);4-tert-butylpyrimidine;bis(2-tert-butylquinoline);methane has a molecular weight of 995.46 g/mol, XLogP of 17.27, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-phenyl-1,3,4-oxadiazole;bis(2-tert-butylpyridine);4-tert-butylpyrimidine;bis(2-tert-butylquinoline);methane is sourced from PubChem (CID 158203335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).