4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole

C125H176F4N6OS10 — CID 134195839

IUPAC4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCOc1c(C)c(-c2ccc(C)s2)c2nsnc2c1-c1ccc(-c2sc(-c3c(F)c(F)c(-c4cc(CCCCCCCCCCCC)c(-c5ccc(-c6sc(-c7c(F)c(F)c(-c8cc(CC(CCCCCCCC)CCCCCCCCCC)c(C)s8)c8nsnc78)cc6CC(CCCCCCCC)CCCCCCCCCC)s5)s4)c4nsnc34)cc2CCCCCCCCCCCC)s1
InChIInChI=1S/C125H176F4N6OS10/c1-11-18-25-32-39-44-47-52-59-66-73-93-84-103(141-123(93)99-78-77-98(139-99)111-121-116(130-144-135-121)106(97-76-75-88(8)137-97)89(9)122(111)136-81-68-61-54-49-46-41-34-27-20-13-3)108-113(127)114(128)109(119-118(108)132-146-133-119)104-85-94(74-67-60-53-48-45-40-33-26-19-12-2)124(142-104)100-79-80-101(140-100)125-96(83-92(71-63-56-38-31-24-17-7)72-65-58-51-43-36-29-22-15-5)87-105(143-125)110-115(129)112(126)107(117-120(110)134-145-131-117)102-86-95(90(10)138-102)82-91(69-62-55-37-30-23-16-6)70-64-57-50-42-35-28-21-14-4/h75-80,84-87,91-92H,11-74,81-83H2,1-10H3
InChIKeyYQRROXVZXYKECI-UHFFFAOYSA-N
MW2175.49 g/mol
LogP46.72
Rot. Bonds79

About 4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole

4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (PubChem CID 134195839) has the molecular formula C125H176F4N6OS10 and a molecular weight of 2175.49 g/mol. Its IUPAC name is 4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
PubChem CID134195839
Molecular FormulaC125H176F4N6OS10
Molecular Weight2175.49 g/mol
Exact Mass2173.10
IUPAC Name4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCOc1c(C)c(-c2ccc(C)s2)c2nsnc2c1-c1ccc(-c2sc(-c3c(F)c(F)c(-c4cc(CCCCCCCCCCCC)c(-c5ccc(-c6sc(-c7c(F)c(F)c(-c8cc(CC(CCCCCCCC)CCCCCCCCCC)c(C)s8)c8nsnc78)cc6CC(CCCCCCCC)CCCCCCCCCC)s5)s4)c4nsnc34)cc2CCCCCCCCCCCC)s1
InChIInChI=1S/C125H176F4N6OS10/c1-11-18-25-32-39-44-47-52-59-66-73-93-84-103(141-123(93)99-78-77-98(139-99)111-121-116(130-144-135-121)106(97-76-75-88(8)137-97)89(9)122(111)136-81-68-61-54-49-46-41-34-27-20-13-3)108-113(127)114(128)109(119-118(108)132-146-133-119)104-85-94(74-67-60-53-48-45-40-33-26-19-12-2)124(142-104)100-79-80-101(140-100)125-96(83-92(71-63-56-38-31-24-17-7)72-65-58-51-43-36-29-22-15-5)87-105(143-125)110-115(129)112(126)107(117-120(110)134-145-131-117)102-86-95(90(10)138-102)82-91(69-62-55-37-30-23-16-6)70-64-57-50-42-35-28-21-14-4/h75-80,84-87,91-92H,11-74,81-83H2,1-10H3
InChIKeyYQRROXVZXYKECI-UHFFFAOYSA-N
XLogP46.72
TPSA86.57 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds79
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002175.49
LogP ≤ 546.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole with MolForge

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Related Compounds

4-[5-[5-[5-[5,6-difluoro-4-[5-[5-[5-hexoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(2-methyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 134195822
4-[5-[5-[5-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexylnonyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexylnonyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 134165239
5,6-difluoro-7-[4-(2-heptylundecyl)-5-methylthiophen-2-yl]-4-[4-(2-heptylundecyl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 121339351
5,6-difluoro-4-[5-[4-fluoro-5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 153483749
4-[5-[6-[5-[7-[5-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-3-dodecylthiophen-2-yl]-4,8-bis(2-hexyldecoxy)thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 170253529
5,6-didodecoxy-4-[5-[3-(2-ethylhexyl)-5-[7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]-7-(4-fluoro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 134195810
4-[5-(5-tert-butylthiophen-2-yl)-4-(2-decyldodecyl)thiophen-2-yl]-7-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 167089214
7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 166957090
4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 132556741
4-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-7-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-methoxy-2,1,3-benzothiadiazole-6-carbaldehyde
CID 58273746
5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 161266612
7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-[5-[5-[5-[5-[7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
CID 142741174

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (CID 134195839) is 4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is CCCCCCCCCCCCOc1c(C)c(-c2ccc(C)s2)c2nsnc2c1-c1ccc(-c2sc(-c3c(F)c(F)c(-c4cc(CCCCCCCCCCCC)c(-c5ccc(-c6sc(-c7c(F)c(F)c(-c8cc(CC(CCCCCCCC)CCCCCCCCCC)c(C)s8)c8nsnc78)cc6CC(CCCCCCCC)CCCCCCCCCC)s5)s4)c4nsnc34)cc2CCCCCCCCCCCC)s1.
What is the InChIKey of 4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The InChIKey is YQRROXVZXYKECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C125H176F4N6OS10/c1-11-18-25-32-39-44-47-52-59-66-73-93-84-103(141-123(93)99-78-77-98(139-99)111-121-116(130-144-135-121)106(97-76-75-88(8)137-97)89(9)122(111)136-81-68-61-54-49-46-41-34-27-20-13-3)108-113(127)114(128)109(119-118(108)132-146-133-119)104-85-94(74-67-60-53-48-45-40-33-26-19-12-2)124(142-104)100-79-80-101(140-100)125-96(83-92(71-63-56-38-31-24-17-7)72-65-58-51-43-36-29-22-15-5)87-105(143-125)110-115(129)112(126)107(117-120(110)134-145-131-117)102-86-95(90(10)138-102)82-91(69-62-55-37-30-23-16-6)70-64-57-50-42-35-28-21-14-4/h75-80,84-87,91-92H,11-74,81-83H2,1-10H3.
What are the key properties of 4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole has a molecular weight of 2175.49 g/mol, XLogP of 46.72, 79 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 134195839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).