4-[5-(5-heptadecyl-11,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)thiophen-2-yl]-2,5-dihexadecyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

C76H114N2O2S6 — CID 118244428

About 4-[5-(5-heptadecyl-11,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)thiophen-2-yl]-2,5-dihexadecyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

4-[5-(5-heptadecyl-11,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)thiophen-2-yl]-2,5-dihexadecyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 118244428) has the molecular formula C76H114N2O2S6 and a molecular weight of 1280.16 g/mol. Its IUPAC name is 4-[5-(5-heptadecyl-11,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)thiophen-2-yl]-2,5-dihexadecyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 4-[5-(5-heptadecyl-11,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)thiophen-2-yl]-2,5-dihexadecyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 118244428
• Molecular Formula: C76H114N2O2S6
• Molecular Weight: 1280.16 g/mol
• Exact Mass: 1278.72
• IUPAC Name: 4-[5-(5-heptadecyl-11,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)thiophen-2-yl]-2,5-dihexadecyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCCCCCCCCCCc1c(-c2ccc(C3=C4C(=O)N(CCCCCCCCCCCCCCCC)C(c5ccc(C)s5)=C4C(=O)N3CCCCCCCCCCCCCCCC)s2)sc2c1sc1c3sc(C)c(C)c3sc21
• InChI: InChI=1S/C76H114N2O2S6/c1-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-60-69(85-72-70(60)86-73-71-68(84-74(72)73)58(5)59(6)82-71)63-54-53-62(83-63)67-65-64(75(79)78(67)56-49-46-43-40-37-34-30-27-24-21-18-15-12-9-3)66(61-52-51-57(4)81-61)77(76(65)80)55-48-45-42-39-36-33-29-26-23-20-17-14-11-8-2/h51-54H,7-50,55-56H2,1-6H3
• InChIKey: IBEAMEXEARJQAQ-UHFFFAOYSA-N
• XLogP: 27.29
• TPSA: 40.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 49
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1280.16
LogP ≤ 5	27.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-heptadecyl-11,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)thiophen-2-yl]-2,5-dihexadecyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 4-[5-(5-heptadecyl-11,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)thiophen-2-yl]-2,5-dihexadecyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 118244428) is 4-[5-(5-heptadecyl-11,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)thiophen-2-yl]-2,5-dihexadecyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 4-[5-(5-heptadecyl-11,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)thiophen-2-yl]-2,5-dihexadecyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 4-[5-(5-heptadecyl-11,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)thiophen-2-yl]-2,5-dihexadecyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCCCCCCc1c(-c2ccc(C3=C4C(=O)N(CCCCCCCCCCCCCCCC)C(c5ccc(C)s5)=C4C(=O)N3CCCCCCCCCCCCCCCC)s2)sc2c1sc1c3sc(C)c(C)c3sc21.

What is the InChIKey of 4-[5-(5-heptadecyl-11,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)thiophen-2-yl]-2,5-dihexadecyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is IBEAMEXEARJQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H114N2O2S6/c1-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-60-69(85-72-70(60)86-73-71-68(84-74(72)73)58(5)59(6)82-71)63-54-53-62(83-63)67-65-64(75(79)78(67)56-49-46-43-40-37-34-30-27-24-21-18-15-12-9-3)66(61-52-51-57(4)81-61)77(76(65)80)55-48-45-42-39-36-33-29-26-23-20-17-14-11-8-2/h51-54H,7-50,55-56H2,1-6H3.

What are the key properties of 4-[5-(5-heptadecyl-11,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)thiophen-2-yl]-2,5-dihexadecyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?

4-[5-(5-heptadecyl-11,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)thiophen-2-yl]-2,5-dihexadecyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1280.16 g/mol, XLogP of 27.29, 49 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(5-heptadecyl-11,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)thiophen-2-yl]-2,5-dihexadecyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 118244428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).