4-[5-[19-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-11,24-bis(2-ethylhexyl)-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

C122H150N4O4S8 — CID 132581562

IUPAC4-[5-[19-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-11,24-bis(2-ethylhexyl)-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCc1ccc(-c2ccc(C3=C4C(=O)N(CC(CC)CCCC)C(c5ccc(-c6cc7c8cc(CC(CC)CCCC)sc8c8cc9c(cc8c7s6)c6sc(CC(CC)CCCC)cc6c6cc(-c7ccc(C8=C%10C(=O)N(CC(CC)CCCC)C(c%11ccc(-c%12ccc(CCCCCC)cc%12)s%11)=C%10C(=O)N8CC(CC)CCCC)s7)sc69)s5)=C4C(=O)N3CC(CC)CCCC)s2)cc1
InChIInChI=1S/C122H150N4O4S8/c1-15-29-37-39-47-83-49-53-85(54-50-83)97-57-61-101(133-97)111-107-109(121(129)123(111)73-79(25-11)43-33-19-5)113(125(119(107)127)75-81(27-13)45-35-21-7)103-63-59-99(135-103)105-71-95-89-67-87(65-77(23-9)41-31-17-3)131-115(89)91-70-94-92(69-93(91)117(95)137-105)116-90(68-88(132-116)66-78(24-10)42-32-18-4)96-72-106(138-118(94)96)100-60-64-104(136-100)114-110-108(120(128)126(114)76-82(28-14)46-36-22-8)112(124(122(110)130)74-80(26-12)44-34-20-6)102-62-58-98(134-102)86-55-51-84(52-56-86)48-40-38-30-16-2/h49-64,67-72,77-82H,15-48,65-66,73-76H2,1-14H3
InChIKeySRSVIZFXFRYJNB-UHFFFAOYSA-N
MW1993.10 g/mol
LogP38.01
Rot. Bonds54

About 4-[5-[19-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-11,24-bis(2-ethylhexyl)-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

4-[5-[19-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-11,24-bis(2-ethylhexyl)-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 132581562) has the molecular formula C122H150N4O4S8 and a molecular weight of 1993.10 g/mol. Its IUPAC name is 4-[5-[19-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-11,24-bis(2-ethylhexyl)-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name4-[5-[19-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-11,24-bis(2-ethylhexyl)-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID132581562
Molecular FormulaC122H150N4O4S8
Molecular Weight1993.10 g/mol
Exact Mass1990.94
IUPAC Name4-[5-[19-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-11,24-bis(2-ethylhexyl)-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCc1ccc(-c2ccc(C3=C4C(=O)N(CC(CC)CCCC)C(c5ccc(-c6cc7c8cc(CC(CC)CCCC)sc8c8cc9c(cc8c7s6)c6sc(CC(CC)CCCC)cc6c6cc(-c7ccc(C8=C%10C(=O)N(CC(CC)CCCC)C(c%11ccc(-c%12ccc(CCCCCC)cc%12)s%11)=C%10C(=O)N8CC(CC)CCCC)s7)sc69)s5)=C4C(=O)N3CC(CC)CCCC)s2)cc1
InChIInChI=1S/C122H150N4O4S8/c1-15-29-37-39-47-83-49-53-85(54-50-83)97-57-61-101(133-97)111-107-109(121(129)123(111)73-79(25-11)43-33-19-5)113(125(119(107)127)75-81(27-13)45-35-21-7)103-63-59-99(135-103)105-71-95-89-67-87(65-77(23-9)41-31-17-3)131-115(89)91-70-94-92(69-93(91)117(95)137-105)116-90(68-88(132-116)66-78(24-10)42-32-18-4)96-72-106(138-118(94)96)100-60-64-104(136-100)114-110-108(120(128)126(114)76-82(28-14)46-36-22-8)112(124(122(110)130)74-80(26-12)44-34-20-6)102-62-58-98(134-102)86-55-51-84(52-56-86)48-40-38-30-16-2/h49-64,67-72,77-82H,15-48,65-66,73-76H2,1-14H3
InChIKeySRSVIZFXFRYJNB-UHFFFAOYSA-N
XLogP38.01
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds54
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001993.10
LogP ≤ 538.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[5-[19-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-11,24-bis(2-ethylhexyl)-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

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Related Compounds

4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis(2-ethylhexyl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406609
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis(4-hexylphenyl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406605
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-methylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-methylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406611
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102308200
4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 139258318
2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102501653
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 53242294
1,4-bis[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]phenyl]-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102113352
2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 67952901
2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-methyl-5-propan-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 139513816
4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102502113
2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[4-(3-phenylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-(5-phenylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162201250

Frequently Asked Questions

What is the IUPAC name of 4-[5-[19-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-11,24-bis(2-ethylhexyl)-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 4-[5-[19-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-11,24-bis(2-ethylhexyl)-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 132581562) is 4-[5-[19-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-11,24-bis(2-ethylhexyl)-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 4-[5-[19-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-11,24-bis(2-ethylhexyl)-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 4-[5-[19-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-11,24-bis(2-ethylhexyl)-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCc1ccc(-c2ccc(C3=C4C(=O)N(CC(CC)CCCC)C(c5ccc(-c6cc7c8cc(CC(CC)CCCC)sc8c8cc9c(cc8c7s6)c6sc(CC(CC)CCCC)cc6c6cc(-c7ccc(C8=C%10C(=O)N(CC(CC)CCCC)C(c%11ccc(-c%12ccc(CCCCCC)cc%12)s%11)=C%10C(=O)N8CC(CC)CCCC)s7)sc69)s5)=C4C(=O)N3CC(CC)CCCC)s2)cc1.
What is the InChIKey of 4-[5-[19-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-11,24-bis(2-ethylhexyl)-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is SRSVIZFXFRYJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H150N4O4S8/c1-15-29-37-39-47-83-49-53-85(54-50-83)97-57-61-101(133-97)111-107-109(121(129)123(111)73-79(25-11)43-33-19-5)113(125(119(107)127)75-81(27-13)45-35-21-7)103-63-59-99(135-103)105-71-95-89-67-87(65-77(23-9)41-31-17-3)131-115(89)91-70-94-92(69-93(91)117(95)137-105)116-90(68-88(132-116)66-78(24-10)42-32-18-4)96-72-106(138-118(94)96)100-60-64-104(136-100)114-110-108(120(128)126(114)76-82(28-14)46-36-22-8)112(124(122(110)130)74-80(26-12)44-34-20-6)102-62-58-98(134-102)86-55-51-84(52-56-86)48-40-38-30-16-2/h49-64,67-72,77-82H,15-48,65-66,73-76H2,1-14H3.
What are the key properties of 4-[5-[19-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-11,24-bis(2-ethylhexyl)-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
4-[5-[19-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-11,24-bis(2-ethylhexyl)-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1993.10 g/mol, XLogP of 38.01, 54 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[19-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-11,24-bis(2-ethylhexyl)-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 132581562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).