3-[5-[5-(3-fluorothiophen-2-yl)-4-iodothiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione

C81H126FIN2O2S4 — CID 154607818

IUPAC3-[5-[5-(3-fluorothiophen-2-yl)-4-iodothiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2cc3c(cc(-c4cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c5cc(I)c(-c6sccc6F)s5)s4)c(=O)n3CCCCCCCC)n(CCCCCCCC)c2=O)sc1C
InChIInChI=1S/C81H126FIN2O2S4/c1-8-14-20-26-32-34-38-44-49-64(48-42-36-28-22-16-10-3)56-66-58-74(89-63(66)7)68-60-72-73(84(80(68)86)53-46-40-30-24-18-12-5)61-69(81(87)85(72)54-47-41-31-25-19-13-6)75-59-67(77(90-75)76-62-71(83)79(91-76)78-70(82)52-55-88-78)57-65(50-43-37-29-23-17-11-4)51-45-39-35-33-27-21-15-9-2/h52,55,58-62,64-65H,8-51,53-54,56-57H2,1-7H3
InChIKeyNDIRDXABLGNJLS-UHFFFAOYSA-N
MW1434.08 g/mol
LogP28.73
Rot. Bonds54

About 3-[5-[5-(3-fluorothiophen-2-yl)-4-iodothiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione

3-[5-[5-(3-fluorothiophen-2-yl)-4-iodothiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione (PubChem CID 154607818) has the molecular formula C81H126FIN2O2S4 and a molecular weight of 1434.08 g/mol. Its IUPAC name is 3-[5-[5-(3-fluorothiophen-2-yl)-4-iodothiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione.

Molecular Properties

Compound Name3-[5-[5-(3-fluorothiophen-2-yl)-4-iodothiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione
PubChem CID154607818
Molecular FormulaC81H126FIN2O2S4
Molecular Weight1434.08 g/mol
Exact Mass1432.77
IUPAC Name3-[5-[5-(3-fluorothiophen-2-yl)-4-iodothiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2cc3c(cc(-c4cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c5cc(I)c(-c6sccc6F)s5)s4)c(=O)n3CCCCCCCC)n(CCCCCCCC)c2=O)sc1C
InChIInChI=1S/C81H126FIN2O2S4/c1-8-14-20-26-32-34-38-44-49-64(48-42-36-28-22-16-10-3)56-66-58-74(89-63(66)7)68-60-72-73(84(80(68)86)53-46-40-30-24-18-12-5)61-69(81(87)85(72)54-47-41-31-25-19-13-6)75-59-67(77(90-75)76-62-71(83)79(91-76)78-70(82)52-55-88-78)57-65(50-43-37-29-23-17-11-4)51-45-39-35-33-27-21-15-9-2/h52,55,58-62,64-65H,8-51,53-54,56-57H2,1-7H3
InChIKeyNDIRDXABLGNJLS-UHFFFAOYSA-N
XLogP28.73
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds54
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001434.08
LogP ≤ 528.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[5-[5-(3-fluorothiophen-2-yl)-4-iodothiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione with MolForge

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Related Compounds

3-[4-(2-decyltetradecyl)-5-[5-[2,5-difluoro-4-(5-methylthiophen-2-yl)phenyl]thiophen-2-yl]thiophen-2-yl]-7-[4-(2-decyltetradecyl)-5-methylthiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione
CID 154607816
2,7-bis[4-(2-ethylhexyl)-5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole
CID 163404662
1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione
CID 167583520
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-[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
3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole
CID 163404685
3,8-difluoro-2,7-bis[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole
CID 163404669
4-[4-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-3-(2-octyldodecyl)cyclopenta-1,3-dien-1-yl]-5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2-propylbenzotriazole;4-[5-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 159659118
1,5-bis(5-decylheptadecyl)-3-(5-methyltellurophen-2-yl)-7-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]tellurophen-2-yl]-1,5-naphthyridine-2,6-dione
CID 176815154
3,7-bis(5-bromotellurophen-2-yl)-1,5-bis(5-decylheptadecyl)-1,5-naphthyridine-2,6-dione
CID 176815175
CID 160624497
CID 160624497

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(3-fluorothiophen-2-yl)-4-iodothiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione?
The IUPAC name of 3-[5-[5-(3-fluorothiophen-2-yl)-4-iodothiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione (CID 154607818) is 3-[5-[5-(3-fluorothiophen-2-yl)-4-iodothiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione.
What is the SMILES notation for 3-[5-[5-(3-fluorothiophen-2-yl)-4-iodothiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione?
The canonical SMILES for 3-[5-[5-(3-fluorothiophen-2-yl)-4-iodothiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione is CCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2cc3c(cc(-c4cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c5cc(I)c(-c6sccc6F)s5)s4)c(=O)n3CCCCCCCC)n(CCCCCCCC)c2=O)sc1C.
What is the InChIKey of 3-[5-[5-(3-fluorothiophen-2-yl)-4-iodothiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione?
The InChIKey is NDIRDXABLGNJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H126FIN2O2S4/c1-8-14-20-26-32-34-38-44-49-64(48-42-36-28-22-16-10-3)56-66-58-74(89-63(66)7)68-60-72-73(84(80(68)86)53-46-40-30-24-18-12-5)61-69(81(87)85(72)54-47-41-31-25-19-13-6)75-59-67(77(90-75)76-62-71(83)79(91-76)78-70(82)52-55-88-78)57-65(50-43-37-29-23-17-11-4)51-45-39-35-33-27-21-15-9-2/h52,55,58-62,64-65H,8-51,53-54,56-57H2,1-7H3.
What are the key properties of 3-[5-[5-(3-fluorothiophen-2-yl)-4-iodothiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione?
3-[5-[5-(3-fluorothiophen-2-yl)-4-iodothiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione has a molecular weight of 1434.08 g/mol, XLogP of 28.73, 54 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(3-fluorothiophen-2-yl)-4-iodothiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione is sourced from PubChem (CID 154607818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).