2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole

C70H76N2O2 — CID 132594992

IUPAC2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3nc4c(-c5ccccc5)c5oc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)nc5c(-c5ccccc5)c4o3)cc21
InChIInChI=1S/C70H76N2O2/c1-5-9-13-27-43-69(44-28-14-10-6-2)57-37-25-23-35-53(57)55-41-39-51(47-59(55)69)67-71-63-61(49-31-19-17-20-32-49)66-64(62(65(63)73-67)50-33-21-18-22-34-50)72-68(74-66)52-40-42-56-54-36-24-26-38-58(54)70(60(56)48-52,45-29-15-11-7-3)46-30-16-12-8-4/h17-26,31-42,47-48H,5-16,27-30,43-46H2,1-4H3
InChIKeyVWBBTTONBYULEP-UHFFFAOYSA-N
MW977.39 g/mol
LogP21.05
Rot. Bonds24

About 2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole

2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole (PubChem CID 132594992) has the molecular formula C70H76N2O2 and a molecular weight of 977.39 g/mol. Its IUPAC name is 2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
PubChem CID132594992
Molecular FormulaC70H76N2O2
Molecular Weight977.39 g/mol
Exact Mass976.59
IUPAC Name2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3nc4c(-c5ccccc5)c5oc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)nc5c(-c5ccccc5)c4o3)cc21
InChIInChI=1S/C70H76N2O2/c1-5-9-13-27-43-69(44-28-14-10-6-2)57-37-25-23-35-53(57)55-41-39-51(47-59(55)69)67-71-63-61(49-31-19-17-20-32-49)66-64(62(65(63)73-67)50-33-21-18-22-34-50)72-68(74-66)52-40-42-56-54-36-24-26-38-58(54)70(60(56)48-52,45-29-15-11-7-3)46-30-16-12-8-4/h17-26,31-42,47-48H,5-16,27-30,43-46H2,1-4H3
InChIKeyVWBBTTONBYULEP-UHFFFAOYSA-N
XLogP21.05
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.39
LogP ≤ 521.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole with MolForge

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Related Compounds

9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole
CID 58609302
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
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-[3,6-bis(chloromethyl)-2-phenylphenyl]-9,9-dihexylfluorene
CID 86081477
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
2-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-7-(4-methoxyphenyl)fluorene
CID 102433648
9,9-dihexyl-2-[4-(4-methoxyphenyl)phenyl]fluorene
CID 102433644
2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole
CID 101418184
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
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 2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The IUPAC name of 2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole (CID 132594992) is 2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole.
What is the SMILES notation for 2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The canonical SMILES for 2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3nc4c(-c5ccccc5)c5oc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)nc5c(-c5ccccc5)c4o3)cc21.
What is the InChIKey of 2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The InChIKey is VWBBTTONBYULEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H76N2O2/c1-5-9-13-27-43-69(44-28-14-10-6-2)57-37-25-23-35-53(57)55-41-39-51(47-59(55)69)67-71-63-61(49-31-19-17-20-32-49)66-64(62(65(63)73-67)50-33-21-18-22-34-50)72-68(74-66)52-40-42-56-54-36-24-26-38-58(54)70(60(56)48-52,45-29-15-11-7-3)46-30-16-12-8-4/h17-26,31-42,47-48H,5-16,27-30,43-46H2,1-4H3.
What are the key properties of 2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole has a molecular weight of 977.39 g/mol, XLogP of 21.05, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole is sourced from PubChem (CID 132594992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).