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

C49H46N4O2 — CID 58755769

IUPAC2-[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
SMILESCCCCCCC1(CCCCCC)c2cc(-c3nnc(-c4cccc5ccccc45)o3)ccc2-c2ccc(-c3nnc(-c4cccc5ccccc45)o3)cc21
InChIInChI=1S/C49H46N4O2/c1-3-5-7-13-29-49(30-14-8-6-4-2)43-31-35(45-50-52-47(54-45)41-23-15-19-33-17-9-11-21-37(33)41)25-27-39(43)40-28-26-36(32-44(40)49)46-51-53-48(55-46)42-24-16-20-34-18-10-12-22-38(34)42/h9-12,15-28,31-32H,3-8,13-14,29-30H2,1-2H3
InChIKeyLZKXJUQRQRSEQV-UHFFFAOYSA-N
MW722.93 g/mol
LogP13.63
Rot. Bonds14

About 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

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 (PubChem CID 58755769) has the molecular formula C49H46N4O2 and a molecular weight of 722.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID58755769
Molecular FormulaC49H46N4O2
Molecular Weight722.93 g/mol
Exact Mass722.36
IUPAC Name2-[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
SMILESCCCCCCC1(CCCCCC)c2cc(-c3nnc(-c4cccc5ccccc45)o3)ccc2-c2ccc(-c3nnc(-c4cccc5ccccc45)o3)cc21
InChIInChI=1S/C49H46N4O2/c1-3-5-7-13-29-49(30-14-8-6-4-2)43-31-35(45-50-52-47(54-45)41-23-15-19-33-17-9-11-21-37(33)41)25-27-39(43)40-28-26-36(32-44(40)49)46-51-53-48(55-46)42-24-16-20-34-18-10-12-22-38(34)42/h9-12,15-28,31-32H,3-8,13-14,29-30H2,1-2H3
InChIKeyLZKXJUQRQRSEQV-UHFFFAOYSA-N
XLogP13.63
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-(2,7-dimethyl-9,9-dioctylfluoren-4-yl)-5-(9,9-dipropylfluoren-2-yl)-1,3,4-oxadiazole
CID 58671470
9-(9,9-dihexylfluoren-2-yl)anthracene
CID 71619170
2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 58961748
7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine
CID 102597851
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 132594992
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
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC1(CCCCCC)c2cc(-c3nnc(-c4cccc5ccccc45)o3)ccc2-c2ccc(-c3nnc(-c4cccc5ccccc45)o3)cc21.
What is the InChIKey of 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?
The InChIKey is LZKXJUQRQRSEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46N4O2/c1-3-5-7-13-29-49(30-14-8-6-4-2)43-31-35(45-50-52-47(54-45)41-23-15-19-33-17-9-11-21-37(33)41)25-27-39(43)40-28-26-36(32-44(40)49)46-51-53-48(55-46)42-24-16-20-34-18-10-12-22-38(34)42/h9-12,15-28,31-32H,3-8,13-14,29-30H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 722.93 g/mol, XLogP of 13.63, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58755769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).