3-[5-[4,8-bis(2-ethylhexoxy)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-phenylthiophen-2-yl]-1,5-dimethyl-1,5-naphthyridine-2,6-dione

C72H90N2O4S4 — CID 118103749

IUPAC3-[5-[4,8-bis(2-ethylhexoxy)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-phenylthiophen-2-yl]-1,5-dimethyl-1,5-naphthyridine-2,6-dione
SMILESCCCCC(CC)COc1c2cc(-c3sc(-c4cc5c(cc(-c6cc(CC(CC)CCCC)c(-c7ccccc7)s6)c(=O)n5C)n(C)c4=O)cc3CC(CC)CCCC)sc2c(OCC(CC)CCCC)c2cc(-c3ccccc3)sc12
InChIInChI=1S/C72H90N2O4S4/c1-11-19-29-47(15-5)37-53-39-62(80-67(53)52-35-27-24-28-36-52)55-41-59-60(73(9)71(55)75)42-56(72(76)74(59)10)63-40-54(38-48(16-6)30-20-12-2)68(81-63)64-44-58-66(78-46-50(18-8)32-22-14-4)69-57(43-61(79-69)51-33-25-23-26-34-51)65(70(58)82-64)77-45-49(17-7)31-21-13-3/h23-28,33-36,39-44,47-50H,11-22,29-32,37-38,45-46H2,1-10H3
InChIKeyWIOXLODXRPHGBX-UHFFFAOYSA-N
MW1175.79 g/mol
LogP21.83
Rot. Bonds31

About 3-[5-[4,8-bis(2-ethylhexoxy)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-phenylthiophen-2-yl]-1,5-dimethyl-1,5-naphthyridine-2,6-dione

3-[5-[4,8-bis(2-ethylhexoxy)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-phenylthiophen-2-yl]-1,5-dimethyl-1,5-naphthyridine-2,6-dione (PubChem CID 118103749) has the molecular formula C72H90N2O4S4 and a molecular weight of 1175.79 g/mol. Its IUPAC name is 3-[5-[4,8-bis(2-ethylhexoxy)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-phenylthiophen-2-yl]-1,5-dimethyl-1,5-naphthyridine-2,6-dione.

Molecular Properties

Compound Name3-[5-[4,8-bis(2-ethylhexoxy)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-phenylthiophen-2-yl]-1,5-dimethyl-1,5-naphthyridine-2,6-dione
PubChem CID118103749
Molecular FormulaC72H90N2O4S4
Molecular Weight1175.79 g/mol
Exact Mass1174.58
IUPAC Name3-[5-[4,8-bis(2-ethylhexoxy)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-phenylthiophen-2-yl]-1,5-dimethyl-1,5-naphthyridine-2,6-dione
SMILESCCCCC(CC)COc1c2cc(-c3sc(-c4cc5c(cc(-c6cc(CC(CC)CCCC)c(-c7ccccc7)s6)c(=O)n5C)n(C)c4=O)cc3CC(CC)CCCC)sc2c(OCC(CC)CCCC)c2cc(-c3ccccc3)sc12
InChIInChI=1S/C72H90N2O4S4/c1-11-19-29-47(15-5)37-53-39-62(80-67(53)52-35-27-24-28-36-52)55-41-59-60(73(9)71(55)75)42-56(72(76)74(59)10)63-40-54(38-48(16-6)30-20-12-2)68(81-63)64-44-58-66(78-46-50(18-8)32-22-14-4)69-57(43-61(79-69)51-33-25-23-26-34-51)65(70(58)82-64)77-45-49(17-7)31-21-13-3/h23-28,33-36,39-44,47-50H,11-22,29-32,37-38,45-46H2,1-10H3
InChIKeyWIOXLODXRPHGBX-UHFFFAOYSA-N
XLogP21.83
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001175.79
LogP ≤ 521.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[5-[4,8-bis(2-ethylhexoxy)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-phenylthiophen-2-yl]-1,5-dimethyl-1,5-naphthyridine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

N-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline
CID 58825940
9-[5-[4,8-bis(2-ethylhexoxy)-2-[5-[19-[4-(2-ethylhexoxy)phenyl]-10,20-dioxo-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2,4,6,8,12,14,16,18,21-nonaen-9-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-19-[4-(2-ethylhexoxy)phenyl]-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2,4,6,8,12,14,16,18,21-nonaene-10,20-dione
CID 132598516
(3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one
CID 102341320
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
CID 131874739
4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole
CID 132551962
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine
CID 123611737
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
tris[2-(2-ethylhexyl)-6-phenylphenyl] phosphate
CID 141000923
5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-10-(4-octylphenyl)-3-phenyl-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione
CID 159408927
3-[10-[1-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 90361954
1-(2-ethylhexoxy)-4-methoxy-2,5-diphenylbenzene
CID 86054724
2-[[5-[2-[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-dodecylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-dodecylthiophen-2-yl]methylidene]indene-1,3-dione;2-[[5-[2-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-(2-ethylhexyl)thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]indene-1,3-dione
CID 159829947

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4,8-bis(2-ethylhexoxy)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-phenylthiophen-2-yl]-1,5-dimethyl-1,5-naphthyridine-2,6-dione?
The IUPAC name of 3-[5-[4,8-bis(2-ethylhexoxy)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-phenylthiophen-2-yl]-1,5-dimethyl-1,5-naphthyridine-2,6-dione (CID 118103749) is 3-[5-[4,8-bis(2-ethylhexoxy)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-phenylthiophen-2-yl]-1,5-dimethyl-1,5-naphthyridine-2,6-dione.
What is the SMILES notation for 3-[5-[4,8-bis(2-ethylhexoxy)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-phenylthiophen-2-yl]-1,5-dimethyl-1,5-naphthyridine-2,6-dione?
The canonical SMILES for 3-[5-[4,8-bis(2-ethylhexoxy)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-phenylthiophen-2-yl]-1,5-dimethyl-1,5-naphthyridine-2,6-dione is CCCCC(CC)COc1c2cc(-c3sc(-c4cc5c(cc(-c6cc(CC(CC)CCCC)c(-c7ccccc7)s6)c(=O)n5C)n(C)c4=O)cc3CC(CC)CCCC)sc2c(OCC(CC)CCCC)c2cc(-c3ccccc3)sc12.
What is the InChIKey of 3-[5-[4,8-bis(2-ethylhexoxy)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-phenylthiophen-2-yl]-1,5-dimethyl-1,5-naphthyridine-2,6-dione?
The InChIKey is WIOXLODXRPHGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H90N2O4S4/c1-11-19-29-47(15-5)37-53-39-62(80-67(53)52-35-27-24-28-36-52)55-41-59-60(73(9)71(55)75)42-56(72(76)74(59)10)63-40-54(38-48(16-6)30-20-12-2)68(81-63)64-44-58-66(78-46-50(18-8)32-22-14-4)69-57(43-61(79-69)51-33-25-23-26-34-51)65(70(58)82-64)77-45-49(17-7)31-21-13-3/h23-28,33-36,39-44,47-50H,11-22,29-32,37-38,45-46H2,1-10H3.
What are the key properties of 3-[5-[4,8-bis(2-ethylhexoxy)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-phenylthiophen-2-yl]-1,5-dimethyl-1,5-naphthyridine-2,6-dione?
3-[5-[4,8-bis(2-ethylhexoxy)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-phenylthiophen-2-yl]-1,5-dimethyl-1,5-naphthyridine-2,6-dione has a molecular weight of 1175.79 g/mol, XLogP of 21.83, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4,8-bis(2-ethylhexoxy)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-phenylthiophen-2-yl]-1,5-dimethyl-1,5-naphthyridine-2,6-dione is sourced from PubChem (CID 118103749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).