4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole

C80H116N2O2S — CID 168726779

IUPAC4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2ccccc2-3)c2nsnc2c1-c1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1ccccc1-2
InChIInChI=1S/C80H116N2O2S/c1-7-13-19-25-31-41-55-79(56-42-32-26-20-14-8-2)69-49-39-37-47-65(69)67-53-51-63(61-71(67)79)73-75-76(82-85-81-75)74(78(84-60-46-36-30-24-18-12-6)77(73)83-59-45-35-29-23-17-11-5)64-52-54-68-66-48-38-40-50-70(66)80(72(68)62-64,57-43-33-27-21-15-9-3)58-44-34-28-22-16-10-4/h37-40,47-54,61-62H,7-36,41-46,55-60H2,1-6H3
InChIKeyBSPZYMIZOZYDQU-UHFFFAOYSA-N
MW1169.89 g/mol
LogP26.04
Rot. Bonds46

About 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole

4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole (PubChem CID 168726779) has the molecular formula C80H116N2O2S and a molecular weight of 1169.89 g/mol. Its IUPAC name is 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
PubChem CID168726779
Molecular FormulaC80H116N2O2S
Molecular Weight1169.89 g/mol
Exact Mass1168.88
IUPAC Name4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2ccccc2-3)c2nsnc2c1-c1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1ccccc1-2
InChIInChI=1S/C80H116N2O2S/c1-7-13-19-25-31-41-55-79(56-42-32-26-20-14-8-2)69-49-39-37-47-65(69)67-53-51-63(61-71(67)79)73-75-76(82-85-81-75)74(78(84-60-46-36-30-24-18-12-6)77(73)83-59-45-35-29-23-17-11-5)64-52-54-68-66-48-38-40-50-70(66)80(72(68)62-64,57-43-33-27-21-15-9-3)58-44-34-28-22-16-10-4/h37-40,47-54,61-62H,7-36,41-46,55-60H2,1-6H3
InChIKeyBSPZYMIZOZYDQU-UHFFFAOYSA-N
XLogP26.04
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001169.89
LogP ≤ 526.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2-octylbenzotriazole
CID 168726796
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole
CID 101422873
4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-9-[5-[7-[5-[4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 101390581
4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 102032574
9-(9,9-dihexylfluoren-2-yl)anthracene
CID 71619170
2,8-bis[7-(9,9-dihexylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 137451748
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline
CID 122383256
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole (CID 168726779) is 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole is CCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2ccccc2-3)c2nsnc2c1-c1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1ccccc1-2.
What is the InChIKey of 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole?
The InChIKey is BSPZYMIZOZYDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H116N2O2S/c1-7-13-19-25-31-41-55-79(56-42-32-26-20-14-8-2)69-49-39-37-47-65(69)67-53-51-63(61-71(67)79)73-75-76(82-85-81-75)74(78(84-60-46-36-30-24-18-12-6)77(73)83-59-45-35-29-23-17-11-5)64-52-54-68-66-48-38-40-50-70(66)80(72(68)62-64,57-43-33-27-21-15-9-3)58-44-34-28-22-16-10-4/h37-40,47-54,61-62H,7-36,41-46,55-60H2,1-6H3.
What are the key properties of 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole?
4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole has a molecular weight of 1169.89 g/mol, XLogP of 26.04, 46 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole is sourced from PubChem (CID 168726779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).