5-fluoro-4-[5-[5-[5-[5-[5-fluoro-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole

C116H176F2N4S8 — CID 142741173

IUPAC5-fluoro-4-[5-[5-[5-[5-[5-fluoro-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1csc(-c2cc(F)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c4ccc(-c5ccc(-c6sc(-c7c(F)cc(-c8cc(CC(CCCCCCCC)CCCCCCCCCC)cs8)c8nsnc78)cc6CC(CCCCCCCC)CCCCCCCCCC)s5)s4)s3)c3nsnc23)c1
InChIInChI=1S/C116H176F2N4S8/c1-9-17-25-33-41-45-53-59-67-89(65-57-49-37-29-21-13-5)77-93-81-105(123-87-93)97-85-99(117)109(113-111(97)119-129-121-113)107-83-95(79-91(69-61-51-39-31-23-15-7)71-63-55-47-43-35-27-19-11-3)115(127-107)103-75-73-101(125-103)102-74-76-104(126-102)116-96(80-92(70-62-52-40-32-24-16-8)72-64-56-48-44-36-28-20-12-4)84-108(128-116)110-100(118)86-98(112-114(110)122-130-120-112)106-82-94(88-124-106)78-90(66-58-50-38-30-22-14-6)68-60-54-46-42-34-26-18-10-2/h73-76,81-92H,9-72,77-80H2,1-8H3
InChIKeySLJOJAATDLKACS-UHFFFAOYSA-N
MW1921.24 g/mol
LogP43.77
Rot. Bonds79

About 5-fluoro-4-[5-[5-[5-[5-[5-fluoro-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole

5-fluoro-4-[5-[5-[5-[5-[5-fluoro-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 142741173) has the molecular formula C116H176F2N4S8 and a molecular weight of 1921.24 g/mol. Its IUPAC name is 5-fluoro-4-[5-[5-[5-[5-[5-fluoro-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-fluoro-4-[5-[5-[5-[5-[5-fluoro-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID142741173
Molecular FormulaC116H176F2N4S8
Molecular Weight1921.24 g/mol
Exact Mass1919.16
IUPAC Name5-fluoro-4-[5-[5-[5-[5-[5-fluoro-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1csc(-c2cc(F)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c4ccc(-c5ccc(-c6sc(-c7c(F)cc(-c8cc(CC(CCCCCCCC)CCCCCCCCCC)cs8)c8nsnc78)cc6CC(CCCCCCCC)CCCCCCCCCC)s5)s4)s3)c3nsnc23)c1
InChIInChI=1S/C116H176F2N4S8/c1-9-17-25-33-41-45-53-59-67-89(65-57-49-37-29-21-13-5)77-93-81-105(123-87-93)97-85-99(117)109(113-111(97)119-129-121-113)107-83-95(79-91(69-61-51-39-31-23-15-7)71-63-55-47-43-35-27-19-11-3)115(127-107)103-75-73-101(125-103)102-74-76-104(126-102)116-96(80-92(70-62-52-40-32-24-16-8)72-64-56-48-44-36-28-20-12-4)84-108(128-116)110-100(118)86-98(112-114(110)122-130-120-112)106-82-94(88-124-106)78-90(66-58-50-38-30-22-14-6)68-60-54-46-42-34-26-18-10-2/h73-76,81-92H,9-72,77-80H2,1-8H3
InChIKeySLJOJAATDLKACS-UHFFFAOYSA-N
XLogP43.77
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds79
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001921.24
LogP ≤ 543.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-fluoro-4-[5-[5-[5-[5-[5-fluoro-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[5-[5-[5-[5-[5-fluoro-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 5-fluoro-4-[5-[5-[5-[5-[5-fluoro-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 142741173) is 5-fluoro-4-[5-[5-[5-[5-[5-fluoro-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-fluoro-4-[5-[5-[5-[5-[5-fluoro-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 5-fluoro-4-[5-[5-[5-[5-[5-fluoro-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCCCCCC(CCCCCCCC)Cc1csc(-c2cc(F)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c4ccc(-c5ccc(-c6sc(-c7c(F)cc(-c8cc(CC(CCCCCCCC)CCCCCCCCCC)cs8)c8nsnc78)cc6CC(CCCCCCCC)CCCCCCCCCC)s5)s4)s3)c3nsnc23)c1.
What is the InChIKey of 5-fluoro-4-[5-[5-[5-[5-[5-fluoro-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is SLJOJAATDLKACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H176F2N4S8/c1-9-17-25-33-41-45-53-59-67-89(65-57-49-37-29-21-13-5)77-93-81-105(123-87-93)97-85-99(117)109(113-111(97)119-129-121-113)107-83-95(79-91(69-61-51-39-31-23-15-7)71-63-55-47-43-35-27-19-11-3)115(127-107)103-75-73-101(125-103)102-74-76-104(126-102)116-96(80-92(70-62-52-40-32-24-16-8)72-64-56-48-44-36-28-20-12-4)84-108(128-116)110-100(118)86-98(112-114(110)122-130-120-112)106-82-94(88-124-106)78-90(66-58-50-38-30-22-14-6)68-60-54-46-42-34-26-18-10-2/h73-76,81-92H,9-72,77-80H2,1-8H3.
What are the key properties of 5-fluoro-4-[5-[5-[5-[5-[5-fluoro-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
5-fluoro-4-[5-[5-[5-[5-[5-fluoro-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1921.24 g/mol, XLogP of 43.77, 79 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[5-[5-[5-[5-[5-fluoro-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 142741173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).