(3Z,7E)-7-[4-(4-octadecyldocosyl)-5-oxothieno[3,2-b]pyrrol-6-ylidene]-3-[4-(4-octadecyldocosyl)-5-oxo-2-(5-thiophen-2-ylthiophen-2-yl)thieno[3,2-b]pyrrol-6-ylidene]furo[2,3-f][1]benzofuran-2,6-dione

C110H172N2O6S4 — CID 177491814

IUPAC(3Z,7E)-7-[4-(4-octadecyldocosyl)-5-oxothieno[3,2-b]pyrrol-6-ylidene]-3-[4-(4-octadecyldocosyl)-5-oxo-2-(5-thiophen-2-ylthiophen-2-yl)thieno[3,2-b]pyrrol-6-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCN1C(=O)/C(=C2/C(=O)Oc3cc4c(cc32)OC(=O)/C4=C2\C(=O)N(CCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c3ccsc32)c2sc(-c3ccc(-c4cccs4)s3)cc21
InChIInChI=1S/C110H172N2O6S4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-72-89(73-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)76-69-82-111-93-81-85-120-105(93)103(107(111)113)101-91-86-96-92(87-95(91)117-109(101)115)102(110(116)118-96)104-106-94(88-100(122-106)99-80-79-98(121-99)97-78-71-84-119-97)112(108(104)114)83-70-77-90(74-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)75-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h71,78-81,84-90H,5-70,72-77,82-83H2,1-4H3/b103-101-,104-102+
InChIKeyKJQHXIUJHJIZJF-PEQYVSPHSA-N
MW1746.86 g/mol
LogP37.02
Rot. Bonds78

About (3Z,7E)-7-[4-(4-octadecyldocosyl)-5-oxothieno[3,2-b]pyrrol-6-ylidene]-3-[4-(4-octadecyldocosyl)-5-oxo-2-(5-thiophen-2-ylthiophen-2-yl)thieno[3,2-b]pyrrol-6-ylidene]furo[2,3-f][1]benzofuran-2,6-dione

(3Z,7E)-7-[4-(4-octadecyldocosyl)-5-oxothieno[3,2-b]pyrrol-6-ylidene]-3-[4-(4-octadecyldocosyl)-5-oxo-2-(5-thiophen-2-ylthiophen-2-yl)thieno[3,2-b]pyrrol-6-ylidene]furo[2,3-f][1]benzofuran-2,6-dione (PubChem CID 177491814) has the molecular formula C110H172N2O6S4 and a molecular weight of 1746.86 g/mol. Its IUPAC name is (3Z,7E)-7-[4-(4-octadecyldocosyl)-5-oxothieno[3,2-b]pyrrol-6-ylidene]-3-[4-(4-octadecyldocosyl)-5-oxo-2-(5-thiophen-2-ylthiophen-2-yl)thieno[3,2-b]pyrrol-6-ylidene]furo[2,3-f][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name(3Z,7E)-7-[4-(4-octadecyldocosyl)-5-oxothieno[3,2-b]pyrrol-6-ylidene]-3-[4-(4-octadecyldocosyl)-5-oxo-2-(5-thiophen-2-ylthiophen-2-yl)thieno[3,2-b]pyrrol-6-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
PubChem CID177491814
Molecular FormulaC110H172N2O6S4
Molecular Weight1746.86 g/mol
Exact Mass1745.21
IUPAC Name(3Z,7E)-7-[4-(4-octadecyldocosyl)-5-oxothieno[3,2-b]pyrrol-6-ylidene]-3-[4-(4-octadecyldocosyl)-5-oxo-2-(5-thiophen-2-ylthiophen-2-yl)thieno[3,2-b]pyrrol-6-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCN1C(=O)/C(=C2/C(=O)Oc3cc4c(cc32)OC(=O)/C4=C2\C(=O)N(CCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c3ccsc32)c2sc(-c3ccc(-c4cccs4)s3)cc21
InChIInChI=1S/C110H172N2O6S4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-72-89(73-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)76-69-82-111-93-81-85-120-105(93)103(107(111)113)101-91-86-96-92(87-95(91)117-109(101)115)102(110(116)118-96)104-106-94(88-100(122-106)99-80-79-98(121-99)97-78-71-84-119-97)112(108(104)114)83-70-77-90(74-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)75-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h71,78-81,84-90H,5-70,72-77,82-83H2,1-4H3/b103-101-,104-102+
InChIKeyKJQHXIUJHJIZJF-PEQYVSPHSA-N
XLogP37.02
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds78
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001746.86
LogP ≤ 537.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3Z,7E)-7-[4-(4-octadecyldocosyl)-5-oxothieno[3,2-b]pyrrol-6-ylidene]-3-[4-(4-octadecyldocosyl)-5-oxo-2-(5-thiophen-2-ylthiophen-2-yl)thieno[3,2-b]pyrrol-6-ylidene]furo[2,3-f][1]benzofuran-2,6-dione with MolForge

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Related Compounds

5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione
CID 102447564
5-butyl-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thieno[2,3-c]pyrrole-4,6-dione
CID 102204376
4-(5-bromothiophen-2-yl)-5-(2-hexyldecyl)-2-(2-hexylnonyl)-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 123572038
(3E,7E)-3,7-bis[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
CID 90153625
1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione
CID 89495736
ethane;3-(2-octyldodecyl)-8-(2-octylundecyl)-1,6-bis(5-thiophen-2-ylthiophen-2-yl)indolo[7,6-g]indole-2,7-dione
CID 144623117
(3E)-1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-methylindol-2-one
CID 118041374
2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 58420908
1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione
CID 132937304
1-[5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-4-[5-(4-dodecyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122379787
2,5-bis(2-decyltetradecyl)-4-[5-[5-(3-fluoro-4-thiophen-2-ylphenyl)thiophen-2-yl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 122364529
5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione
CID 142734903

Frequently Asked Questions

What is the IUPAC name of (3Z,7E)-7-[4-(4-octadecyldocosyl)-5-oxothieno[3,2-b]pyrrol-6-ylidene]-3-[4-(4-octadecyldocosyl)-5-oxo-2-(5-thiophen-2-ylthiophen-2-yl)thieno[3,2-b]pyrrol-6-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
The IUPAC name of (3Z,7E)-7-[4-(4-octadecyldocosyl)-5-oxothieno[3,2-b]pyrrol-6-ylidene]-3-[4-(4-octadecyldocosyl)-5-oxo-2-(5-thiophen-2-ylthiophen-2-yl)thieno[3,2-b]pyrrol-6-ylidene]furo[2,3-f][1]benzofuran-2,6-dione (CID 177491814) is (3Z,7E)-7-[4-(4-octadecyldocosyl)-5-oxothieno[3,2-b]pyrrol-6-ylidene]-3-[4-(4-octadecyldocosyl)-5-oxo-2-(5-thiophen-2-ylthiophen-2-yl)thieno[3,2-b]pyrrol-6-ylidene]furo[2,3-f][1]benzofuran-2,6-dione.
What is the SMILES notation for (3Z,7E)-7-[4-(4-octadecyldocosyl)-5-oxothieno[3,2-b]pyrrol-6-ylidene]-3-[4-(4-octadecyldocosyl)-5-oxo-2-(5-thiophen-2-ylthiophen-2-yl)thieno[3,2-b]pyrrol-6-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
The canonical SMILES for (3Z,7E)-7-[4-(4-octadecyldocosyl)-5-oxothieno[3,2-b]pyrrol-6-ylidene]-3-[4-(4-octadecyldocosyl)-5-oxo-2-(5-thiophen-2-ylthiophen-2-yl)thieno[3,2-b]pyrrol-6-ylidene]furo[2,3-f][1]benzofuran-2,6-dione is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCN1C(=O)/C(=C2/C(=O)Oc3cc4c(cc32)OC(=O)/C4=C2\C(=O)N(CCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c3ccsc32)c2sc(-c3ccc(-c4cccs4)s3)cc21.
What is the InChIKey of (3Z,7E)-7-[4-(4-octadecyldocosyl)-5-oxothieno[3,2-b]pyrrol-6-ylidene]-3-[4-(4-octadecyldocosyl)-5-oxo-2-(5-thiophen-2-ylthiophen-2-yl)thieno[3,2-b]pyrrol-6-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
The InChIKey is KJQHXIUJHJIZJF-PEQYVSPHSA-N. The full InChI is InChI=1S/C110H172N2O6S4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-72-89(73-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)76-69-82-111-93-81-85-120-105(93)103(107(111)113)101-91-86-96-92(87-95(91)117-109(101)115)102(110(116)118-96)104-106-94(88-100(122-106)99-80-79-98(121-99)97-78-71-84-119-97)112(108(104)114)83-70-77-90(74-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)75-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h71,78-81,84-90H,5-70,72-77,82-83H2,1-4H3/b103-101-,104-102+.
What are the key properties of (3Z,7E)-7-[4-(4-octadecyldocosyl)-5-oxothieno[3,2-b]pyrrol-6-ylidene]-3-[4-(4-octadecyldocosyl)-5-oxo-2-(5-thiophen-2-ylthiophen-2-yl)thieno[3,2-b]pyrrol-6-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
(3Z,7E)-7-[4-(4-octadecyldocosyl)-5-oxothieno[3,2-b]pyrrol-6-ylidene]-3-[4-(4-octadecyldocosyl)-5-oxo-2-(5-thiophen-2-ylthiophen-2-yl)thieno[3,2-b]pyrrol-6-ylidene]furo[2,3-f][1]benzofuran-2,6-dione has a molecular weight of 1746.86 g/mol, XLogP of 37.02, 78 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E)-7-[4-(4-octadecyldocosyl)-5-oxothieno[3,2-b]pyrrol-6-ylidene]-3-[4-(4-octadecyldocosyl)-5-oxo-2-(5-thiophen-2-ylthiophen-2-yl)thieno[3,2-b]pyrrol-6-ylidene]furo[2,3-f][1]benzofuran-2,6-dione is sourced from PubChem (CID 177491814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).