4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole

C63H88N2O2S3 — CID 101422873

IUPAC4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCOc1ccsc1-c1ccc(-c2sc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3ccccc3-4)cc2OCCCCCCCCCC)c2nsnc12
InChIInChI=1S/C63H88N2O2S3/c1-5-9-13-17-21-23-27-33-44-66-56-41-46-68-61(56)52-39-40-53(60-59(52)64-70-65-60)62-57(67-45-34-28-24-22-18-14-10-6-2)48-58(69-62)49-37-38-51-50-35-29-30-36-54(50)63(55(51)47-49,42-31-25-19-15-11-7-3)43-32-26-20-16-12-8-4/h29-30,35-41,46-48H,5-28,31-34,42-45H2,1-4H3
InChIKeyGQQSXDQOZGTRAF-UHFFFAOYSA-N
MW1001.61 g/mol
LogP21.62
Rot. Bonds37

About 4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole

4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 101422873) has the molecular formula C63H88N2O2S3 and a molecular weight of 1001.61 g/mol. Its IUPAC name is 4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID101422873
Molecular FormulaC63H88N2O2S3
Molecular Weight1001.61 g/mol
Exact Mass1000.60
IUPAC Name4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCOc1ccsc1-c1ccc(-c2sc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3ccccc3-4)cc2OCCCCCCCCCC)c2nsnc12
InChIInChI=1S/C63H88N2O2S3/c1-5-9-13-17-21-23-27-33-44-66-56-41-46-68-61(56)52-39-40-53(60-59(52)64-70-65-60)62-57(67-45-34-28-24-22-18-14-10-6-2)48-58(69-62)49-37-38-51-50-35-29-30-36-54(50)63(55(51)47-49,42-31-25-19-15-11-7-3)43-32-26-20-16-12-8-4/h29-30,35-41,46-48H,5-28,31-34,42-45H2,1-4H3
InChIKeyGQQSXDQOZGTRAF-UHFFFAOYSA-N
XLogP21.62
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.61
LogP ≤ 521.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-2,1,3-benzothiadiazole
CID 168726779
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
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
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
2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene
CID 101066169
7-(7-methyl-9,9-dioctylfluoren-2-yl)-4-[7-(2-methylthieno[3,2-b]thiophen-5-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 89280835
4,4-dihexylindeno[1,2-b]thiophene
CID 58202963
2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene
CID 158441043
CID 160539232
CID 160539232
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-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965

Frequently Asked Questions

What is the IUPAC name of 4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole (CID 101422873) is 4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCCCCCOc1ccsc1-c1ccc(-c2sc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3ccccc3-4)cc2OCCCCCCCCCC)c2nsnc12.
What is the InChIKey of 4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is GQQSXDQOZGTRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H88N2O2S3/c1-5-9-13-17-21-23-27-33-44-66-56-41-46-68-61(56)52-39-40-53(60-59(52)64-70-65-60)62-57(67-45-34-28-24-22-18-14-10-6-2)48-58(69-62)49-37-38-51-50-35-29-30-36-54(50)63(55(51)47-49,42-31-25-19-15-11-7-3)43-32-26-20-16-12-8-4/h29-30,35-41,46-48H,5-28,31-34,42-45H2,1-4H3.
What are the key properties of 4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole?
4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 1001.61 g/mol, XLogP of 21.62, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 101422873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).