2-(4-tert-butylphenyl)-5-[4-(9,9-dioctylacridin-10-yl)phenyl]-1,3,4-oxadiazole

C47H59N3O — CID 154638202

IUPAC2-(4-tert-butylphenyl)-5-[4-(9,9-dioctylacridin-10-yl)phenyl]-1,3,4-oxadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2N(c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)c2ccccc21
InChIInChI=1S/C47H59N3O/c1-6-8-10-12-14-20-34-47(35-21-15-13-11-9-7-2)40-22-16-18-24-42(40)50(43-25-19-17-23-41(43)47)39-32-28-37(29-33-39)45-49-48-44(51-45)36-26-30-38(31-27-36)46(3,4)5/h16-19,22-33H,6-15,20-21,34-35H2,1-5H3
InChIKeyRKAOMAOOEYPISD-UHFFFAOYSA-N
MW682.01 g/mol
LogP14.27
Rot. Bonds17

About 2-(4-tert-butylphenyl)-5-[4-(9,9-dioctylacridin-10-yl)phenyl]-1,3,4-oxadiazole

2-(4-tert-butylphenyl)-5-[4-(9,9-dioctylacridin-10-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 154638202) has the molecular formula C47H59N3O and a molecular weight of 682.01 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[4-(9,9-dioctylacridin-10-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[4-(9,9-dioctylacridin-10-yl)phenyl]-1,3,4-oxadiazole
PubChem CID154638202
Molecular FormulaC47H59N3O
Molecular Weight682.01 g/mol
Exact Mass681.47
IUPAC Name2-(4-tert-butylphenyl)-5-[4-(9,9-dioctylacridin-10-yl)phenyl]-1,3,4-oxadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2N(c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)c2ccccc21
InChIInChI=1S/C47H59N3O/c1-6-8-10-12-14-20-34-47(35-21-15-13-11-9-7-2)40-22-16-18-24-42(40)50(43-25-19-17-23-41(43)47)39-32-28-37(29-33-39)45-49-48-44(51-45)36-26-30-38(31-27-36)46(3,4)5/h16-19,22-33H,6-15,20-21,34-35H2,1-5H3
InChIKeyRKAOMAOOEYPISD-UHFFFAOYSA-N
XLogP14.27
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.01
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-tert-butylphenyl)-5-[4-(9,9-dioctylacridin-10-yl)phenyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(4-tert-butylphenyl)-5-[4-[9,9-dioctyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-10-yl]phenyl]-1,3,4-oxadiazole
CID 168854049
2-(4-tert-butylphenyl)-5-[4-[7-(7-carbazol-9-yl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]-1,3,4-oxadiazole
CID 102451900
7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine
CID 102597851
2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole
CID 58609302
2-[4-[9,9-dihexyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 101441891
1-bromo-9,9-dihexyl-10-(4-pyridin-2-ylphenyl)acridine
CID 174799636
3-(4-tert-butylphenyl)-5-[4-[7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 101482227
2-(4-tert-butylphenyl)-5-(9,9-dihexylfluoren-2-yl)pyridine
CID 122395424
15,15,33,33-tetrahexyl-8,26-diphenyl-18,36-dioxa-8,26-diazanonacyclo[19.15.0.03,19.04,17.07,16.09,14.022,35.025,34.027,32]hexatriaconta-1(21),2,4(17),5,7(16),9,11,13,19,22(35),23,25(34),27,29,31-pentadecaene
CID 166981971
2-N-[7-[5-[7-[bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]amino]-9,9-dihexylfluoren-2-yl]-1,3,4-oxadiazol-2-yl]-9,9-dihexylfluoren-2-yl]-2-N-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-9,9-dihexyl-7-N,7-N-diphenylfluorene-2,7-diamine
CID 57384197
2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 58961748
2-[9,9-dihexyl-7-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)fluoren-2-yl]-5-naphthalen-1-yl-1,3,4-oxadiazole
CID 58755769

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[4-(9,9-dioctylacridin-10-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[4-(9,9-dioctylacridin-10-yl)phenyl]-1,3,4-oxadiazole (CID 154638202) is 2-(4-tert-butylphenyl)-5-[4-(9,9-dioctylacridin-10-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[4-(9,9-dioctylacridin-10-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[4-(9,9-dioctylacridin-10-yl)phenyl]-1,3,4-oxadiazole is CCCCCCCCC1(CCCCCCCC)c2ccccc2N(c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)c2ccccc21.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[4-(9,9-dioctylacridin-10-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is RKAOMAOOEYPISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N3O/c1-6-8-10-12-14-20-34-47(35-21-15-13-11-9-7-2)40-22-16-18-24-42(40)50(43-25-19-17-23-41(43)47)39-32-28-37(29-33-39)45-49-48-44(51-45)36-26-30-38(31-27-36)46(3,4)5/h16-19,22-33H,6-15,20-21,34-35H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-[4-(9,9-dioctylacridin-10-yl)phenyl]-1,3,4-oxadiazole?
2-(4-tert-butylphenyl)-5-[4-(9,9-dioctylacridin-10-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 682.01 g/mol, XLogP of 14.27, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[4-(9,9-dioctylacridin-10-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 154638202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).