(3E)-3-[6-[5-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-1-octylindol-2-one

C128H186F2N4O2S7 — CID 134165240

IUPAC(3E)-3-[6-[5-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-1-octylindol-2-one
SMILESCCCCCCCCC(CCCCCC)Cc1cc(-c2sc(-c3ccc4c(c3)N(CCCCCCCC)C(=O)/C4=C3/C(=O)N(CCCCCCCC)c4cc(-c5cc(CC(CCCCCC)CCCCCCCC)c(-c6cc(CC(CCCCCC)CCCCCCCC)c(-c7ccc(-c8c(F)c(F)c(-c9ccc(C)s9)c9nsnc89)s7)s6)s5)ccc43)cc2CC(CCCCCC)CCCCCCCC)sc1C
InChIInChI=1S/C128H186F2N4O2S7/c1-13-23-33-43-49-59-69-95(65-55-39-29-19-7)83-101-89-114(138-94(101)12)125-102(84-96(66-56-40-30-20-8)70-60-50-44-34-24-14-2)90-112(140-125)99-74-76-105-107(87-99)133(81-63-53-47-37-27-17-5)127(135)116(105)117-106-77-75-100(88-108(106)134(128(117)136)82-64-54-48-38-28-18-6)113-91-103(85-97(67-57-41-31-21-9)71-61-51-45-35-25-15-3)126(141-113)115-92-104(86-98(68-58-42-32-22-10)72-62-52-46-36-26-16-4)124(142-115)111-80-79-110(139-111)119-121(130)120(129)118(109-78-73-93(11)137-109)122-123(119)132-143-131-122/h73-80,87-92,95-98H,13-72,81-86H2,1-12H3/b117-116+
InChIKeyHHRKAVKTQJMKBX-JMDJTAKNSA-N
MW2075.39 g/mol
LogP44.47
Rot. Bonds77

About (3E)-3-[6-[5-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-1-octylindol-2-one

(3E)-3-[6-[5-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-1-octylindol-2-one (PubChem CID 134165240) has the molecular formula C128H186F2N4O2S7 and a molecular weight of 2075.39 g/mol. Its IUPAC name is (3E)-3-[6-[5-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-1-octylindol-2-one.

Molecular Properties

Compound Name(3E)-3-[6-[5-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-1-octylindol-2-one
PubChem CID134165240
Molecular FormulaC128H186F2N4O2S7
Molecular Weight2075.39 g/mol
Exact Mass2073.26
IUPAC Name(3E)-3-[6-[5-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-1-octylindol-2-one
SMILESCCCCCCCCC(CCCCCC)Cc1cc(-c2sc(-c3ccc4c(c3)N(CCCCCCCC)C(=O)/C4=C3/C(=O)N(CCCCCCCC)c4cc(-c5cc(CC(CCCCCC)CCCCCCCC)c(-c6cc(CC(CCCCCC)CCCCCCCC)c(-c7ccc(-c8c(F)c(F)c(-c9ccc(C)s9)c9nsnc89)s7)s6)s5)ccc43)cc2CC(CCCCCC)CCCCCCCC)sc1C
InChIInChI=1S/C128H186F2N4O2S7/c1-13-23-33-43-49-59-69-95(65-55-39-29-19-7)83-101-89-114(138-94(101)12)125-102(84-96(66-56-40-30-20-8)70-60-50-44-34-24-14-2)90-112(140-125)99-74-76-105-107(87-99)133(81-63-53-47-37-27-17-5)127(135)116(105)117-106-77-75-100(88-108(106)134(128(117)136)82-64-54-48-38-28-18-6)113-91-103(85-97(67-57-41-31-21-9)71-61-51-45-35-25-15-3)126(141-113)115-92-104(86-98(68-58-42-32-22-10)72-62-52-46-36-26-16-4)124(142-115)111-80-79-110(139-111)119-121(130)120(129)118(109-78-73-93(11)137-109)122-123(119)132-143-131-122/h73-80,87-92,95-98H,13-72,81-86H2,1-12H3/b117-116+
InChIKeyHHRKAVKTQJMKBX-JMDJTAKNSA-N
XLogP44.47
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds77
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002075.39
LogP ≤ 544.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (3E)-3-[6-[5-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-1-octylindol-2-one with MolForge

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Related Compounds

3-[6-[4-[4,8-Bis(3-ethylheptyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis(3-ethylheptyl)thieno[2,3-f][1]benzothiol-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione
CID 88544696
(3E)-3-[6-[5-[4-fluoro-5-[3-fluoro-5-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-methyl-1-octylindol-2-one
CID 132017713
(3E)-3-[6-[5-[4-fluoro-5-(3-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-1-octylindol-2-one
CID 132017737
4-(5-Tert-butylthiophen-2-yl)-1-[5-(5,6-difluoro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 144482700
(3E)-6-[5-[5-(5-tert-butyl-3-fluorothiophen-2-yl)-4-fluorothiophen-2-yl]-4-(2-methyldecyl)thiophen-2-yl]-3-[6-[5-tert-butyl-4-(2-methylpropyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-1-octylindol-2-one
CID 156294227
4-[5-[5-[4-[5-[5-[2,5-Bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 169803132
2,5-Bis(2-decyltetradecyl)-4-[5-[2-[5-[5,6-difluoro-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 177117382
4-[5-[5-[5-[2,5-Bis(2-decyltetradecyl)-1-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 177117384
(3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indol-2-one
CID 102171621
6,6'-(2,2'-bithiophene-5,5'-diyl)bis(3-(5-(benzo[c][1,2,5]thiadiazol-4-yl)thiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione)
CID 135087195
6,6'-(5,5'-(4,4'-bibenzo[c][1,2,5]thiadiazole-7,7'-diyl)bis(thiophene-5,2-diyl))bis(2,5-bis(2-octyldodecyl)-3-(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione)
CID 135087196
6-Dodecyl-4,8-dithiophen-2-ylpyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione
CID 168339441

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[6-[5-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-1-octylindol-2-one?
The IUPAC name of (3E)-3-[6-[5-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-1-octylindol-2-one (CID 134165240) is (3E)-3-[6-[5-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-1-octylindol-2-one.
What is the SMILES notation for (3E)-3-[6-[5-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-1-octylindol-2-one?
The canonical SMILES for (3E)-3-[6-[5-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-1-octylindol-2-one is CCCCCCCCC(CCCCCC)Cc1cc(-c2sc(-c3ccc4c(c3)N(CCCCCCCC)C(=O)/C4=C3/C(=O)N(CCCCCCCC)c4cc(-c5cc(CC(CCCCCC)CCCCCCCC)c(-c6cc(CC(CCCCCC)CCCCCCCC)c(-c7ccc(-c8c(F)c(F)c(-c9ccc(C)s9)c9nsnc89)s7)s6)s5)ccc43)cc2CC(CCCCCC)CCCCCCCC)sc1C.
What is the InChIKey of (3E)-3-[6-[5-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-1-octylindol-2-one?
The InChIKey is HHRKAVKTQJMKBX-JMDJTAKNSA-N. The full InChI is InChI=1S/C128H186F2N4O2S7/c1-13-23-33-43-49-59-69-95(65-55-39-29-19-7)83-101-89-114(138-94(101)12)125-102(84-96(66-56-40-30-20-8)70-60-50-44-34-24-14-2)90-112(140-125)99-74-76-105-107(87-99)133(81-63-53-47-37-27-17-5)127(135)116(105)117-106-77-75-100(88-108(106)134(128(117)136)82-64-54-48-38-28-18-6)113-91-103(85-97(67-57-41-31-21-9)71-61-51-45-35-25-15-3)126(141-113)115-92-104(86-98(68-58-42-32-22-10)72-62-52-46-36-26-16-4)124(142-115)111-80-79-110(139-111)119-121(130)120(129)118(109-78-73-93(11)137-109)122-123(119)132-143-131-122/h73-80,87-92,95-98H,13-72,81-86H2,1-12H3/b117-116+.
What are the key properties of (3E)-3-[6-[5-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-1-octylindol-2-one?
(3E)-3-[6-[5-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-1-octylindol-2-one has a molecular weight of 2075.39 g/mol, XLogP of 44.47, 77 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[6-[5-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-1-octyl-2-oxoindol-3-ylidene]-6-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-1-octylindol-2-one is sourced from PubChem (CID 134165240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).