2-tert-butyl-7-[5-[4-(5-tert-butylfuran-2-yl)-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]furan-2-yl]-5-hexylthieno[3,2-g][1]benzothiole-4-carbaldehyde

C63H88N2O5S2 — CID 144638252

IUPAC2-tert-butyl-7-[5-[4-(5-tert-butylfuran-2-yl)-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]furan-2-yl]-5-hexylthieno[3,2-g][1]benzothiole-4-carbaldehyde
SMILESCCCCCCc1c(C=O)c2cc(C(C)(C)C)sc2c2sc(-c3ccc(C4=C5C(=O)N(CC(CCCC)CCCCCC)C(c6ccc(C(C)(C)C)o6)=C5C(=O)N4CC(CCCC)CCCCCC)o3)cc12
InChIInChI=1S/C63H88N2O5S2/c1-12-17-22-25-30-42(28-20-15-4)39-64-56(54-55(61(64)68)57(50-35-36-52(70-50)62(6,7)8)65(60(54)67)40-43(29-21-16-5)31-26-23-18-13-2)49-34-33-48(69-49)51-37-45-44(32-27-24-19-14-3)47(41-66)46-38-53(63(9,10)11)72-59(46)58(45)71-51/h33-38,41-43H,12-32,39-40H2,1-11H3
InChIKeyFAECNAFKSHKSAI-UHFFFAOYSA-N
MW1017.54 g/mol
LogP18.86
Rot. Bonds29

About 2-tert-butyl-7-[5-[4-(5-tert-butylfuran-2-yl)-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]furan-2-yl]-5-hexylthieno[3,2-g][1]benzothiole-4-carbaldehyde

2-tert-butyl-7-[5-[4-(5-tert-butylfuran-2-yl)-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]furan-2-yl]-5-hexylthieno[3,2-g][1]benzothiole-4-carbaldehyde (PubChem CID 144638252) has the molecular formula C63H88N2O5S2 and a molecular weight of 1017.54 g/mol. Its IUPAC name is 2-tert-butyl-7-[5-[4-(5-tert-butylfuran-2-yl)-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]furan-2-yl]-5-hexylthieno[3,2-g][1]benzothiole-4-carbaldehyde.

Molecular Properties

Compound Name2-tert-butyl-7-[5-[4-(5-tert-butylfuran-2-yl)-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]furan-2-yl]-5-hexylthieno[3,2-g][1]benzothiole-4-carbaldehyde
PubChem CID144638252
Molecular FormulaC63H88N2O5S2
Molecular Weight1017.54 g/mol
Exact Mass1016.61
IUPAC Name2-tert-butyl-7-[5-[4-(5-tert-butylfuran-2-yl)-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]furan-2-yl]-5-hexylthieno[3,2-g][1]benzothiole-4-carbaldehyde
SMILESCCCCCCc1c(C=O)c2cc(C(C)(C)C)sc2c2sc(-c3ccc(C4=C5C(=O)N(CC(CCCC)CCCCCC)C(c6ccc(C(C)(C)C)o6)=C5C(=O)N4CC(CCCC)CCCCCC)o3)cc12
InChIInChI=1S/C63H88N2O5S2/c1-12-17-22-25-30-42(28-20-15-4)39-64-56(54-55(61(64)68)57(50-35-36-52(70-50)62(6,7)8)65(60(54)67)40-43(29-21-16-5)31-26-23-18-13-2)49-34-33-48(69-49)51-37-45-44(32-27-24-19-14-3)47(41-66)46-38-53(63(9,10)11)72-59(46)58(45)71-51/h33-38,41-43H,12-32,39-40H2,1-11H3
InChIKeyFAECNAFKSHKSAI-UHFFFAOYSA-N
XLogP18.86
TPSA83.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.54
LogP ≤ 518.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-7-[5-[4-(5-tert-butylfuran-2-yl)-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]furan-2-yl]-5-hexylthieno[3,2-g][1]benzothiole-4-carbaldehyde with MolForge

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Related Compounds

3-(5-tert-butylfuran-2-yl)-7-[5-(5-tert-butylthieno[3,2-b]thiophen-2-yl)furan-2-yl]-1,5-bis(2-decyltetradecyl)pyrrolo[2,3-f]indole-2,6-dione
CID 123768063
2,5-bis(2-hexyldecyl)-1-(5-methylfuran-2-yl)-4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]furan-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 90076574
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
4-[2-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrol-4-yl]thieno[2,3-f][1]benzothiol-6-yl]-2,5-bis(2-decyltetradecyl)-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 89349782
6-(4-tert-butyl-9,10-diphenyl-8-oxa-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaen-14-yl)-3-[6-tert-butyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one
CID 123896713
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
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
tert-butyl-[5-[4-[5-(tert-butyl-λ2-stannanyl)thiophen-2-yl]-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]tin
CID 166519230
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
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
4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 177432833
2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 70494392

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[5-[4-(5-tert-butylfuran-2-yl)-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]furan-2-yl]-5-hexylthieno[3,2-g][1]benzothiole-4-carbaldehyde?
The IUPAC name of 2-tert-butyl-7-[5-[4-(5-tert-butylfuran-2-yl)-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]furan-2-yl]-5-hexylthieno[3,2-g][1]benzothiole-4-carbaldehyde (CID 144638252) is 2-tert-butyl-7-[5-[4-(5-tert-butylfuran-2-yl)-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]furan-2-yl]-5-hexylthieno[3,2-g][1]benzothiole-4-carbaldehyde.
What is the SMILES notation for 2-tert-butyl-7-[5-[4-(5-tert-butylfuran-2-yl)-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]furan-2-yl]-5-hexylthieno[3,2-g][1]benzothiole-4-carbaldehyde?
The canonical SMILES for 2-tert-butyl-7-[5-[4-(5-tert-butylfuran-2-yl)-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]furan-2-yl]-5-hexylthieno[3,2-g][1]benzothiole-4-carbaldehyde is CCCCCCc1c(C=O)c2cc(C(C)(C)C)sc2c2sc(-c3ccc(C4=C5C(=O)N(CC(CCCC)CCCCCC)C(c6ccc(C(C)(C)C)o6)=C5C(=O)N4CC(CCCC)CCCCCC)o3)cc12.
What is the InChIKey of 2-tert-butyl-7-[5-[4-(5-tert-butylfuran-2-yl)-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]furan-2-yl]-5-hexylthieno[3,2-g][1]benzothiole-4-carbaldehyde?
The InChIKey is FAECNAFKSHKSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H88N2O5S2/c1-12-17-22-25-30-42(28-20-15-4)39-64-56(54-55(61(64)68)57(50-35-36-52(70-50)62(6,7)8)65(60(54)67)40-43(29-21-16-5)31-26-23-18-13-2)49-34-33-48(69-49)51-37-45-44(32-27-24-19-14-3)47(41-66)46-38-53(63(9,10)11)72-59(46)58(45)71-51/h33-38,41-43H,12-32,39-40H2,1-11H3.
What are the key properties of 2-tert-butyl-7-[5-[4-(5-tert-butylfuran-2-yl)-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]furan-2-yl]-5-hexylthieno[3,2-g][1]benzothiole-4-carbaldehyde?
2-tert-butyl-7-[5-[4-(5-tert-butylfuran-2-yl)-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]furan-2-yl]-5-hexylthieno[3,2-g][1]benzothiole-4-carbaldehyde has a molecular weight of 1017.54 g/mol, XLogP of 18.86, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[5-[4-(5-tert-butylfuran-2-yl)-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]furan-2-yl]-5-hexylthieno[3,2-g][1]benzothiole-4-carbaldehyde is sourced from PubChem (CID 144638252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).