2-(4-tert-butylphenyl)-5-[2,6-ditert-butyl-10-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anthracen-9-yl]-1,3,4-oxadiazole

C46H50N4O2 — CID 101493138

IUPAC2-(4-tert-butylphenyl)-5-[2,6-ditert-butyl-10-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anthracen-9-yl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3c4ccc(C(C)(C)C)cc4c(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c4ccc(C(C)(C)C)cc34)o2)cc1
InChIInChI=1S/C46H50N4O2/c1-43(2,3)29-17-13-27(14-18-29)39-47-49-41(51-39)37-33-23-21-32(46(10,11)12)26-36(33)38(34-24-22-31(25-35(34)37)45(7,8)9)42-50-48-40(52-42)28-15-19-30(20-16-28)44(4,5)6/h13-26H,1-12H3
InChIKeyZULTVXLCIQIJDJ-UHFFFAOYSA-N
MW690.93 g/mol
LogP12.62
Rot. Bonds4

About 2-(4-tert-butylphenyl)-5-[2,6-ditert-butyl-10-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anthracen-9-yl]-1,3,4-oxadiazole

2-(4-tert-butylphenyl)-5-[2,6-ditert-butyl-10-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anthracen-9-yl]-1,3,4-oxadiazole (PubChem CID 101493138) has the molecular formula C46H50N4O2 and a molecular weight of 690.93 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[2,6-ditert-butyl-10-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anthracen-9-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[2,6-ditert-butyl-10-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anthracen-9-yl]-1,3,4-oxadiazole
PubChem CID101493138
Molecular FormulaC46H50N4O2
Molecular Weight690.93 g/mol
Exact Mass690.39
IUPAC Name2-(4-tert-butylphenyl)-5-[2,6-ditert-butyl-10-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anthracen-9-yl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3c4ccc(C(C)(C)C)cc4c(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c4ccc(C(C)(C)C)cc34)o2)cc1
InChIInChI=1S/C46H50N4O2/c1-43(2,3)29-17-13-27(14-18-29)39-47-49-41(51-39)37-33-23-21-32(46(10,11)12)26-36(33)38(34-24-22-31(25-35(34)37)45(7,8)9)42-50-48-40(52-42)28-15-19-30(20-16-28)44(4,5)6/h13-26H,1-12H3
InChIKeyZULTVXLCIQIJDJ-UHFFFAOYSA-N
XLogP12.62
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylphenyl)-5-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-iodophenyl]-1,3,4-oxadiazole
CID 11767205
4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline
CID 102504984
2-(4-tert-butylphenyl)-5-[4-(3-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 58003971
2-phenyl-5-[4-[tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methyl]phenyl]-1,3,4-oxadiazole
CID 122429669
2,6-ditert-butyl-9,10-bis(4-methylphenyl)anthracene;ethane
CID 144640372
2-(4-tert-butylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 39364415
1-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]ethanol
CID 20846901
2-(4-tert-butylphenyl)-5-[4-(2-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 142929751
4-[10-(4-aminophenyl)-2,6-ditert-butylanthracen-9-yl]aniline
CID 144640366
2-(3-tert-butylphenyl)-5-[3-[5-(3-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 172796221
2-(4-tert-butylphenyl)-5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 88993116
3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-[4-[5-[4-(2-iodopropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenol
CID 147669816

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[2,6-ditert-butyl-10-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anthracen-9-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[2,6-ditert-butyl-10-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anthracen-9-yl]-1,3,4-oxadiazole (CID 101493138) is 2-(4-tert-butylphenyl)-5-[2,6-ditert-butyl-10-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anthracen-9-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[2,6-ditert-butyl-10-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anthracen-9-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[2,6-ditert-butyl-10-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anthracen-9-yl]-1,3,4-oxadiazole is CC(C)(C)c1ccc(-c2nnc(-c3c4ccc(C(C)(C)C)cc4c(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c4ccc(C(C)(C)C)cc34)o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[2,6-ditert-butyl-10-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anthracen-9-yl]-1,3,4-oxadiazole?
The InChIKey is ZULTVXLCIQIJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N4O2/c1-43(2,3)29-17-13-27(14-18-29)39-47-49-41(51-39)37-33-23-21-32(46(10,11)12)26-36(33)38(34-24-22-31(25-35(34)37)45(7,8)9)42-50-48-40(52-42)28-15-19-30(20-16-28)44(4,5)6/h13-26H,1-12H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-[2,6-ditert-butyl-10-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anthracen-9-yl]-1,3,4-oxadiazole?
2-(4-tert-butylphenyl)-5-[2,6-ditert-butyl-10-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anthracen-9-yl]-1,3,4-oxadiazole has a molecular weight of 690.93 g/mol, XLogP of 12.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[2,6-ditert-butyl-10-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anthracen-9-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 101493138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).