2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole

C156H196N4O2S — CID 21042257

IUPAC2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
SMILESCCCCCCCCOc1ccc(-c2nnc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccccc6)ccc4-5)ccc3-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(-c7ccc(-c8ccc9c(c8)C(CCCCCCCC)(CCCCCCCC)c8cc(-c%10ccccc%10)ccc8-9)c8nsnc78)ccc5-6)ccc3-4)o2)cc1
InChIInChI=1S/C156H196N4O2S/c1-10-19-28-37-46-61-98-153(99-62-47-38-29-20-11-2)141-108-120(116-70-57-55-58-71-116)77-88-132(141)134-90-79-122(110-143(134)153)119-76-87-129(140(107-119)152-158-157-151(162-152)118-74-85-128(86-75-118)161-106-69-54-45-36-27-18-9)125-82-93-137-135-91-80-123(111-144(135)155(146(137)113-125,102-65-50-41-32-23-14-5)103-66-51-42-33-24-15-6)124-81-92-136-139-95-84-127(115-148(139)156(145(136)112-124,104-67-52-43-34-25-16-7)105-68-53-44-35-26-17-8)131-97-96-130(149-150(131)160-163-159-149)126-83-94-138-133-89-78-121(117-72-59-56-60-73-117)109-142(133)154(147(138)114-126,100-63-48-39-30-21-12-3)101-64-49-40-31-22-13-4/h55-60,70-97,107-115H,10-54,61-69,98-106H2,1-9H3
InChIKeyZRDZAGSCSLQAPX-UHFFFAOYSA-N
MW2191.38 g/mol
LogP48.89
Rot. Bonds73

About 2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole

2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole (PubChem CID 21042257) has the molecular formula C156H196N4O2S and a molecular weight of 2191.38 g/mol. Its IUPAC name is 2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
PubChem CID21042257
Molecular FormulaC156H196N4O2S
Molecular Weight2191.38 g/mol
Exact Mass2189.51
IUPAC Name2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
SMILESCCCCCCCCOc1ccc(-c2nnc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccccc6)ccc4-5)ccc3-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(-c7ccc(-c8ccc9c(c8)C(CCCCCCCC)(CCCCCCCC)c8cc(-c%10ccccc%10)ccc8-9)c8nsnc78)ccc5-6)ccc3-4)o2)cc1
InChIInChI=1S/C156H196N4O2S/c1-10-19-28-37-46-61-98-153(99-62-47-38-29-20-11-2)141-108-120(116-70-57-55-58-71-116)77-88-132(141)134-90-79-122(110-143(134)153)119-76-87-129(140(107-119)152-158-157-151(162-152)118-74-85-128(86-75-118)161-106-69-54-45-36-27-18-9)125-82-93-137-135-91-80-123(111-144(135)155(146(137)113-125,102-65-50-41-32-23-14-5)103-66-51-42-33-24-15-6)124-81-92-136-139-95-84-127(115-148(139)156(145(136)112-124,104-67-52-43-34-25-16-7)105-68-53-44-35-26-17-8)131-97-96-130(149-150(131)160-163-159-149)126-83-94-138-133-89-78-121(117-72-59-56-60-73-117)109-142(133)154(147(138)114-126,100-63-48-39-30-21-12-3)101-64-49-40-31-22-13-4/h55-60,70-97,107-115H,10-54,61-69,98-106H2,1-9H3
InChIKeyZRDZAGSCSLQAPX-UHFFFAOYSA-N
XLogP48.89
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds73
Heavy Atoms163
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002191.38
LogP ≤ 548.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

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-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 58961748
2-[4-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexoxy]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 101384590
2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole
CID 58609302
[4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane
CID 168726795
4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 168726779
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
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
4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 102032574
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909

Frequently Asked Questions

What is the IUPAC name of 2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole (CID 21042257) is 2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole is CCCCCCCCOc1ccc(-c2nnc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccccc6)ccc4-5)ccc3-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(-c7ccc(-c8ccc9c(c8)C(CCCCCCCC)(CCCCCCCC)c8cc(-c%10ccccc%10)ccc8-9)c8nsnc78)ccc5-6)ccc3-4)o2)cc1.
What is the InChIKey of 2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is ZRDZAGSCSLQAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C156H196N4O2S/c1-10-19-28-37-46-61-98-153(99-62-47-38-29-20-11-2)141-108-120(116-70-57-55-58-71-116)77-88-132(141)134-90-79-122(110-143(134)153)119-76-87-129(140(107-119)152-158-157-151(162-152)118-74-85-128(86-75-118)161-106-69-54-45-36-27-18-9)125-82-93-137-135-91-80-123(111-144(135)155(146(137)113-125,102-65-50-41-32-23-14-5)103-66-51-42-33-24-15-6)124-81-92-136-139-95-84-127(115-148(139)156(145(136)112-124,104-67-52-43-34-25-16-7)105-68-53-44-35-26-17-8)131-97-96-130(149-150(131)160-163-159-149)126-83-94-138-133-89-78-121(117-72-59-56-60-73-117)109-142(133)154(147(138)114-126,100-63-48-39-30-21-12-3)101-64-49-40-31-22-13-4/h55-60,70-97,107-115H,10-54,61-69,98-106H2,1-9H3.
What are the key properties of 2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?
2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 2191.38 g/mol, XLogP of 48.89, 73 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 21042257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).