2,6-bis(3-decyltridecyl)-4,8-difluoro-5-methyl-1-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]pyrrolo[3,4-f]isoindole-3,7-dione

C78H110F2N2O2S3 — CID 130304831

IUPAC2,6-bis(3-decyltridecyl)-4,8-difluoro-5-methyl-1-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]pyrrolo[3,4-f]isoindole-3,7-dione
SMILESCCCCCCCCCCC(CCCCCCCCCC)CCN1C(=O)c2c(F)c3c(c(F)c2=C1C)C(=O)N(CCC(CCCCCCCCCC)CCCCCCCCCC)C=3c1ccc(-c2cc3sc4cc(-c5ccc(C)cc5)sc4c3s2)cc1
InChIInChI=1S/C78H110F2N2O2S3/c1-7-11-15-19-23-27-31-35-39-59(40-36-32-28-24-20-16-12-8-2)51-53-81-58(6)68-70(77(81)83)73(80)69-71(72(68)79)78(84)82(54-52-60(41-37-33-29-25-21-17-13-9-3)42-38-34-30-26-22-18-14-10-4)74(69)63-49-47-62(48-50-63)65-56-67-76(87-65)75-66(85-67)55-64(86-75)61-45-43-57(5)44-46-61/h43-50,55-56,59-60H,7-42,51-54H2,1-6H3
InChIKeyQZQLHVIBTIWSMF-UHFFFAOYSA-N
MW1241.95 g/mol
LogP24.43
Rot. Bonds45

About 2,6-bis(3-decyltridecyl)-4,8-difluoro-5-methyl-1-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]pyrrolo[3,4-f]isoindole-3,7-dione

2,6-bis(3-decyltridecyl)-4,8-difluoro-5-methyl-1-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]pyrrolo[3,4-f]isoindole-3,7-dione (PubChem CID 130304831) has the molecular formula C78H110F2N2O2S3 and a molecular weight of 1241.95 g/mol. Its IUPAC name is 2,6-bis(3-decyltridecyl)-4,8-difluoro-5-methyl-1-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]pyrrolo[3,4-f]isoindole-3,7-dione.

Molecular Properties

Compound Name2,6-bis(3-decyltridecyl)-4,8-difluoro-5-methyl-1-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]pyrrolo[3,4-f]isoindole-3,7-dione
PubChem CID130304831
Molecular FormulaC78H110F2N2O2S3
Molecular Weight1241.95 g/mol
Exact Mass1240.77
IUPAC Name2,6-bis(3-decyltridecyl)-4,8-difluoro-5-methyl-1-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]pyrrolo[3,4-f]isoindole-3,7-dione
SMILESCCCCCCCCCCC(CCCCCCCCCC)CCN1C(=O)c2c(F)c3c(c(F)c2=C1C)C(=O)N(CCC(CCCCCCCCCC)CCCCCCCCCC)C=3c1ccc(-c2cc3sc4cc(-c5ccc(C)cc5)sc4c3s2)cc1
InChIInChI=1S/C78H110F2N2O2S3/c1-7-11-15-19-23-27-31-35-39-59(40-36-32-28-24-20-16-12-8-2)51-53-81-58(6)68-70(77(81)83)73(80)69-71(72(68)79)78(84)82(54-52-60(41-37-33-29-25-21-17-13-9-3)42-38-34-30-26-22-18-14-10-4)74(69)63-49-47-62(48-50-63)65-56-67-76(87-65)75-66(85-67)55-64(86-75)61-45-43-57(5)44-46-61/h43-50,55-56,59-60H,7-42,51-54H2,1-6H3
InChIKeyQZQLHVIBTIWSMF-UHFFFAOYSA-N
XLogP24.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds45
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001241.95
LogP ≤ 524.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-bis(3-decyltridecyl)-4,8-difluoro-5-methyl-1-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]pyrrolo[3,4-f]isoindole-3,7-dione with MolForge

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Related Compounds

(2E)-5-butyl-2-[5-butyl-6-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-(4-octyldodecyl)-3-oxoindol-2-ylidene]-6-methyl-1-(4-octyldodecyl)indol-3-one
CID 130304667
2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione
CID 59523056
1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione
CID 153316252
1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 153316228
4-[10-[10-[2,5-bis(2-hexyldecyl)-3,6-dioxo-1-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrrolo[3,4-c]pyrrol-4-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,5-bis(2-hexyldecyl)-1-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 89426815
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
4,7-bis(5-bromo-6-octylthieno[3,2-b]thiophen-2-yl)-2-(2-butyloctyl)isoindole-1,3-dione
CID 142749692
1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione
CID 118625918
2,5-dihexyl-1-methyl-4-[4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 130304854
2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102501653
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-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 2,6-bis(3-decyltridecyl)-4,8-difluoro-5-methyl-1-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]pyrrolo[3,4-f]isoindole-3,7-dione?
The IUPAC name of 2,6-bis(3-decyltridecyl)-4,8-difluoro-5-methyl-1-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]pyrrolo[3,4-f]isoindole-3,7-dione (CID 130304831) is 2,6-bis(3-decyltridecyl)-4,8-difluoro-5-methyl-1-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]pyrrolo[3,4-f]isoindole-3,7-dione.
What is the SMILES notation for 2,6-bis(3-decyltridecyl)-4,8-difluoro-5-methyl-1-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]pyrrolo[3,4-f]isoindole-3,7-dione?
The canonical SMILES for 2,6-bis(3-decyltridecyl)-4,8-difluoro-5-methyl-1-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]pyrrolo[3,4-f]isoindole-3,7-dione is CCCCCCCCCCC(CCCCCCCCCC)CCN1C(=O)c2c(F)c3c(c(F)c2=C1C)C(=O)N(CCC(CCCCCCCCCC)CCCCCCCCCC)C=3c1ccc(-c2cc3sc4cc(-c5ccc(C)cc5)sc4c3s2)cc1.
What is the InChIKey of 2,6-bis(3-decyltridecyl)-4,8-difluoro-5-methyl-1-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]pyrrolo[3,4-f]isoindole-3,7-dione?
The InChIKey is QZQLHVIBTIWSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H110F2N2O2S3/c1-7-11-15-19-23-27-31-35-39-59(40-36-32-28-24-20-16-12-8-2)51-53-81-58(6)68-70(77(81)83)73(80)69-71(72(68)79)78(84)82(54-52-60(41-37-33-29-25-21-17-13-9-3)42-38-34-30-26-22-18-14-10-4)74(69)63-49-47-62(48-50-63)65-56-67-76(87-65)75-66(85-67)55-64(86-75)61-45-43-57(5)44-46-61/h43-50,55-56,59-60H,7-42,51-54H2,1-6H3.
What are the key properties of 2,6-bis(3-decyltridecyl)-4,8-difluoro-5-methyl-1-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]pyrrolo[3,4-f]isoindole-3,7-dione?
2,6-bis(3-decyltridecyl)-4,8-difluoro-5-methyl-1-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]pyrrolo[3,4-f]isoindole-3,7-dione has a molecular weight of 1241.95 g/mol, XLogP of 24.43, 45 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-decyltridecyl)-4,8-difluoro-5-methyl-1-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]pyrrolo[3,4-f]isoindole-3,7-dione is sourced from PubChem (CID 130304831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).