2-(2,7-dimethyl-9,9-dioctylfluoren-4-yl)-5-(9,9-dipropylfluoren-2-yl)-1,3,4-oxadiazole

C52H66N2O — CID 58671470

IUPAC2-(2,7-dimethyl-9,9-dioctylfluoren-4-yl)-5-(9,9-dipropylfluoren-2-yl)-1,3,4-oxadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2c(-c3nnc(-c4ccc5c(c4)C(CCC)(CCC)c4ccccc4-5)o3)cc(C)cc21
InChIInChI=1S/C52H66N2O/c1-7-11-13-15-17-21-31-52(32-22-18-16-14-12-8-2)45-34-37(5)25-27-42(45)48-43(33-38(6)35-47(48)52)50-54-53-49(55-50)39-26-28-41-40-23-19-20-24-44(40)51(29-9-3,30-10-4)46(41)36-39/h19-20,23-28,33-36H,7-18,21-22,29-32H2,1-6H3
InChIKeyJEESIWBGAWUXFZ-UHFFFAOYSA-N
MW735.11 g/mol
LogP15.65
Rot. Bonds20

About 2-(2,7-dimethyl-9,9-dioctylfluoren-4-yl)-5-(9,9-dipropylfluoren-2-yl)-1,3,4-oxadiazole

2-(2,7-dimethyl-9,9-dioctylfluoren-4-yl)-5-(9,9-dipropylfluoren-2-yl)-1,3,4-oxadiazole (PubChem CID 58671470) has the molecular formula C52H66N2O and a molecular weight of 735.11 g/mol. Its IUPAC name is 2-(2,7-dimethyl-9,9-dioctylfluoren-4-yl)-5-(9,9-dipropylfluoren-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,7-dimethyl-9,9-dioctylfluoren-4-yl)-5-(9,9-dipropylfluoren-2-yl)-1,3,4-oxadiazole
PubChem CID58671470
Molecular FormulaC52H66N2O
Molecular Weight735.11 g/mol
Exact Mass734.52
IUPAC Name2-(2,7-dimethyl-9,9-dioctylfluoren-4-yl)-5-(9,9-dipropylfluoren-2-yl)-1,3,4-oxadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2c(-c3nnc(-c4ccc5c(c4)C(CCC)(CCC)c4ccccc4-5)o3)cc(C)cc21
InChIInChI=1S/C52H66N2O/c1-7-11-13-15-17-21-31-52(32-22-18-16-14-12-8-2)45-34-37(5)25-27-42(45)48-43(33-38(6)35-47(48)52)50-54-53-49(55-50)39-26-28-41-40-23-19-20-24-44(40)51(29-9-3,30-10-4)46(41)36-39/h19-20,23-28,33-36H,7-18,21-22,29-32H2,1-6H3
InChIKeyJEESIWBGAWUXFZ-UHFFFAOYSA-N
XLogP15.65
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.11
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole
CID 58609302
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
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
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
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
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
carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+)
CID 59270117
2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 58961748
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 132594992
N-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-N,7-dimethylfluoren-2-amine
CID 58151400

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dimethyl-9,9-dioctylfluoren-4-yl)-5-(9,9-dipropylfluoren-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2,7-dimethyl-9,9-dioctylfluoren-4-yl)-5-(9,9-dipropylfluoren-2-yl)-1,3,4-oxadiazole (CID 58671470) is 2-(2,7-dimethyl-9,9-dioctylfluoren-4-yl)-5-(9,9-dipropylfluoren-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,7-dimethyl-9,9-dioctylfluoren-4-yl)-5-(9,9-dipropylfluoren-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,7-dimethyl-9,9-dioctylfluoren-4-yl)-5-(9,9-dipropylfluoren-2-yl)-1,3,4-oxadiazole is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2c(-c3nnc(-c4ccc5c(c4)C(CCC)(CCC)c4ccccc4-5)o3)cc(C)cc21.
What is the InChIKey of 2-(2,7-dimethyl-9,9-dioctylfluoren-4-yl)-5-(9,9-dipropylfluoren-2-yl)-1,3,4-oxadiazole?
The InChIKey is JEESIWBGAWUXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66N2O/c1-7-11-13-15-17-21-31-52(32-22-18-16-14-12-8-2)45-34-37(5)25-27-42(45)48-43(33-38(6)35-47(48)52)50-54-53-49(55-50)39-26-28-41-40-23-19-20-24-44(40)51(29-9-3,30-10-4)46(41)36-39/h19-20,23-28,33-36H,7-18,21-22,29-32H2,1-6H3.
What are the key properties of 2-(2,7-dimethyl-9,9-dioctylfluoren-4-yl)-5-(9,9-dipropylfluoren-2-yl)-1,3,4-oxadiazole?
2-(2,7-dimethyl-9,9-dioctylfluoren-4-yl)-5-(9,9-dipropylfluoren-2-yl)-1,3,4-oxadiazole has a molecular weight of 735.11 g/mol, XLogP of 15.65, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dimethyl-9,9-dioctylfluoren-4-yl)-5-(9,9-dipropylfluoren-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 58671470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).