4-(5-methyl-4-octylthiophen-2-yl)-8-[5-(11-methyl-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-4-octylthiophen-2-yl]-2,6-dioctylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C62H80N4O4S3 — CID 88853521

IUPAC4-(5-methyl-4-octylthiophen-2-yl)-8-[5-(11-methyl-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-4-octylthiophen-2-yl]-2,6-dioctylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCCCCCCCc1cc(-c2c3c(=O)n(CCCCCCCC)c(=O)c3c(-c3cc(CCCCCCCC)c(-c4cnc5c(c4)sc4cc(C)cnc45)s3)c3c(=O)n(CCCCCCCC)c(=O)c23)sc1C
InChIInChI=1S/C62H80N4O4S3/c1-7-11-15-19-23-27-31-43-36-46(71-42(43)6)50-52-54(61(69)65(59(52)67)33-29-25-21-17-13-9-3)51(55-53(50)60(68)66(62(55)70)34-30-26-22-18-14-10-4)47-37-44(32-28-24-20-16-12-8-2)58(73-47)45-38-49-57(64-40-45)56-48(72-49)35-41(5)39-63-56/h35-40H,7-34H2,1-6H3
InChIKeyYSTDNHVCMFEOBP-UHFFFAOYSA-N
MW1041.55 g/mol
LogP17.34
Rot. Bonds31

About 4-(5-methyl-4-octylthiophen-2-yl)-8-[5-(11-methyl-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-4-octylthiophen-2-yl]-2,6-dioctylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

4-(5-methyl-4-octylthiophen-2-yl)-8-[5-(11-methyl-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-4-octylthiophen-2-yl]-2,6-dioctylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 88853521) has the molecular formula C62H80N4O4S3 and a molecular weight of 1041.55 g/mol. Its IUPAC name is 4-(5-methyl-4-octylthiophen-2-yl)-8-[5-(11-methyl-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-4-octylthiophen-2-yl]-2,6-dioctylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name4-(5-methyl-4-octylthiophen-2-yl)-8-[5-(11-methyl-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-4-octylthiophen-2-yl]-2,6-dioctylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID88853521
Molecular FormulaC62H80N4O4S3
Molecular Weight1041.55 g/mol
Exact Mass1040.53
IUPAC Name4-(5-methyl-4-octylthiophen-2-yl)-8-[5-(11-methyl-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-4-octylthiophen-2-yl]-2,6-dioctylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCCCCCCCc1cc(-c2c3c(=O)n(CCCCCCCC)c(=O)c3c(-c3cc(CCCCCCCC)c(-c4cnc5c(c4)sc4cc(C)cnc45)s3)c3c(=O)n(CCCCCCCC)c(=O)c23)sc1C
InChIInChI=1S/C62H80N4O4S3/c1-7-11-15-19-23-27-31-43-36-46(71-42(43)6)50-52-54(61(69)65(59(52)67)33-29-25-21-17-13-9-3)51(55-53(50)60(68)66(62(55)70)34-30-26-22-18-14-10-4)47-37-44(32-28-24-20-16-12-8-2)58(73-47)45-38-49-57(64-40-45)56-48(72-49)35-41(5)39-63-56/h35-40H,7-34H2,1-6H3
InChIKeyYSTDNHVCMFEOBP-UHFFFAOYSA-N
XLogP17.34
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.55
LogP ≤ 517.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-(5-methyl-4-octylthiophen-2-yl)-8-[5-(11-methyl-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-4-octylthiophen-2-yl]-2,6-dioctylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-4-octylthiophen-2-yl)-8-[5-(11-methyl-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-4-octylthiophen-2-yl]-2,6-dioctylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 4-(5-methyl-4-octylthiophen-2-yl)-8-[5-(11-methyl-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-4-octylthiophen-2-yl]-2,6-dioctylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 88853521) is 4-(5-methyl-4-octylthiophen-2-yl)-8-[5-(11-methyl-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-4-octylthiophen-2-yl]-2,6-dioctylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 4-(5-methyl-4-octylthiophen-2-yl)-8-[5-(11-methyl-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-4-octylthiophen-2-yl]-2,6-dioctylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 4-(5-methyl-4-octylthiophen-2-yl)-8-[5-(11-methyl-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-4-octylthiophen-2-yl]-2,6-dioctylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CCCCCCCCc1cc(-c2c3c(=O)n(CCCCCCCC)c(=O)c3c(-c3cc(CCCCCCCC)c(-c4cnc5c(c4)sc4cc(C)cnc45)s3)c3c(=O)n(CCCCCCCC)c(=O)c23)sc1C.
What is the InChIKey of 4-(5-methyl-4-octylthiophen-2-yl)-8-[5-(11-methyl-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-4-octylthiophen-2-yl]-2,6-dioctylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is YSTDNHVCMFEOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H80N4O4S3/c1-7-11-15-19-23-27-31-43-36-46(71-42(43)6)50-52-54(61(69)65(59(52)67)33-29-25-21-17-13-9-3)51(55-53(50)60(68)66(62(55)70)34-30-26-22-18-14-10-4)47-37-44(32-28-24-20-16-12-8-2)58(73-47)45-38-49-57(64-40-45)56-48(72-49)35-41(5)39-63-56/h35-40H,7-34H2,1-6H3.
What are the key properties of 4-(5-methyl-4-octylthiophen-2-yl)-8-[5-(11-methyl-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-4-octylthiophen-2-yl]-2,6-dioctylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
4-(5-methyl-4-octylthiophen-2-yl)-8-[5-(11-methyl-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-4-octylthiophen-2-yl]-2,6-dioctylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 1041.55 g/mol, XLogP of 17.34, 31 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-4-octylthiophen-2-yl)-8-[5-(11-methyl-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-4-octylthiophen-2-yl]-2,6-dioctylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 88853521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).