1-[5-[5-(10-tert-butyl-5,9-didodecyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C111H176N2O2S6 — CID 146226266

IUPAC1-[5-[5-(10-tert-butyl-5,9-didodecyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCc1c(-c2ccc(-c3ccc(C4=C5C(=O)N(CC(CCCCCC)CCCCCCCC)C(c6ccc(-c7ccc(C(C)(C)C)s7)s6)=C5C(=O)N4CC(CCCCCC)CCCCCCCC)s3)s2)sc2c1C(CCCCCCCC)(CCCCCCCC)c1c-2sc(C(C)(C)C)c1CCCCCCCCCCCC
InChIInChI=1S/C111H176N2O2S6/c1-15-23-31-39-45-47-49-51-55-63-71-87-99-104(105-100(111(99,81-65-57-43-35-27-19-5)82-66-58-44-36-28-20-6)88(106(121-105)110(12,13)14)72-64-56-52-50-48-46-40-32-24-16-2)120-103(87)95-78-75-90(118-95)89-73-76-93(116-89)101-97-98(108(115)112(101)83-85(67-59-37-29-21-7)69-61-53-41-33-25-17-3)102(94-77-74-91(117-94)92-79-80-96(119-92)109(9,10)11)113(107(97)114)84-86(68-60-38-30-22-8)70-62-54-42-34-26-18-4/h73-80,85-86H,15-72,81-84H2,1-14H3
InChIKeyWHYKLNLIMBTQEC-UHFFFAOYSA-N
MW1763.04 g/mol
LogP38.83
Rot. Bonds69

About 1-[5-[5-(10-tert-butyl-5,9-didodecyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

1-[5-[5-(10-tert-butyl-5,9-didodecyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 146226266) has the molecular formula C111H176N2O2S6 and a molecular weight of 1763.04 g/mol. Its IUPAC name is 1-[5-[5-(10-tert-butyl-5,9-didodecyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1-[5-[5-(10-tert-butyl-5,9-didodecyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID146226266
Molecular FormulaC111H176N2O2S6
Molecular Weight1763.04 g/mol
Exact Mass1761.21
IUPAC Name1-[5-[5-(10-tert-butyl-5,9-didodecyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCc1c(-c2ccc(-c3ccc(C4=C5C(=O)N(CC(CCCCCC)CCCCCCCC)C(c6ccc(-c7ccc(C(C)(C)C)s7)s6)=C5C(=O)N4CC(CCCCCC)CCCCCCCC)s3)s2)sc2c1C(CCCCCCCC)(CCCCCCCC)c1c-2sc(C(C)(C)C)c1CCCCCCCCCCCC
InChIInChI=1S/C111H176N2O2S6/c1-15-23-31-39-45-47-49-51-55-63-71-87-99-104(105-100(111(99,81-65-57-43-35-27-19-5)82-66-58-44-36-28-20-6)88(106(121-105)110(12,13)14)72-64-56-52-50-48-46-40-32-24-16-2)120-103(87)95-78-75-90(118-95)89-73-76-93(116-89)101-97-98(108(115)112(101)83-85(67-59-37-29-21-7)69-61-53-41-33-25-17-3)102(94-77-74-91(117-94)92-79-80-96(119-92)109(9,10)11)113(107(97)114)84-86(68-60-38-30-22-8)70-62-54-42-34-26-18-4/h73-80,85-86H,15-72,81-84H2,1-14H3
InChIKeyWHYKLNLIMBTQEC-UHFFFAOYSA-N
XLogP38.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds69
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001763.04
LogP ≤ 538.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[5-[5-(10-tert-butyl-5,9-didodecyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

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Related Compounds

4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane
CID 143982245
1-[5-(10-tert-butyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 146226217
4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 91174048
1-[5-(7-tert-butyl-9,9-dihexylfluoren-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 90715975
1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098315
1-[5-[5-[7-(2-aminopropan-2-yl)-9,9-dihexylfluoren-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-4-[5-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 91187197
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-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102308200
4-[5-[14-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-5,15-dihexyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102335630
2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122226969
1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 91414216
2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122384458

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(10-tert-butyl-5,9-didodecyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1-[5-[5-(10-tert-butyl-5,9-didodecyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 146226266) is 1-[5-[5-(10-tert-butyl-5,9-didodecyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1-[5-[5-(10-tert-butyl-5,9-didodecyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1-[5-[5-(10-tert-butyl-5,9-didodecyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCc1c(-c2ccc(-c3ccc(C4=C5C(=O)N(CC(CCCCCC)CCCCCCCC)C(c6ccc(-c7ccc(C(C)(C)C)s7)s6)=C5C(=O)N4CC(CCCCCC)CCCCCCCC)s3)s2)sc2c1C(CCCCCCCC)(CCCCCCCC)c1c-2sc(C(C)(C)C)c1CCCCCCCCCCCC.
What is the InChIKey of 1-[5-[5-(10-tert-butyl-5,9-didodecyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is WHYKLNLIMBTQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H176N2O2S6/c1-15-23-31-39-45-47-49-51-55-63-71-87-99-104(105-100(111(99,81-65-57-43-35-27-19-5)82-66-58-44-36-28-20-6)88(106(121-105)110(12,13)14)72-64-56-52-50-48-46-40-32-24-16-2)120-103(87)95-78-75-90(118-95)89-73-76-93(116-89)101-97-98(108(115)112(101)83-85(67-59-37-29-21-7)69-61-53-41-33-25-17-3)102(94-77-74-91(117-94)92-79-80-96(119-92)109(9,10)11)113(107(97)114)84-86(68-60-38-30-22-8)70-62-54-42-34-26-18-4/h73-80,85-86H,15-72,81-84H2,1-14H3.
What are the key properties of 1-[5-[5-(10-tert-butyl-5,9-didodecyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
1-[5-[5-(10-tert-butyl-5,9-didodecyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1763.04 g/mol, XLogP of 38.83, 69 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(10-tert-butyl-5,9-didodecyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 146226266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).