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

C108H142N4O4S12 — CID 89426815

About 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

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 (PubChem CID 89426815) has the molecular formula C108H142N4O4S12 and a molecular weight of 1945.15 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 89426815
• Molecular Formula: C108H142N4O4S12
• Molecular Weight: 1945.15 g/mol
• Exact Mass: 1942.77
• IUPAC Name: 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
• SMILES: CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3cc4sc5cc(-c6cc7sc8cc(C9=C%10C(=O)N(CC(CCCCCC)CCCCCCCC)C(c%11cc%12sc%13ccsc%13c%12s%11)=C%10C(=O)N9CC(CCCCCC)CCCCCCCC)sc8c7s6)sc5c4s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1cc2sc3ccsc3c2s1
• InChI: InChI=1S/C108H142N4O4S12/c1-9-17-25-33-37-45-53-71(49-41-29-21-13-5)67-109-93(79-63-85-99(125-79)97-75(119-85)57-59-117-97)89-91(107(109)115)95(111(105(89)113)69-73(51-43-31-23-15-7)55-47-39-35-27-19-11-3)81-65-87-103(127-81)101-83(121-87)61-77(123-101)78-62-84-102(124-78)104-88(122-84)66-82(128-104)96-92-90(106(114)112(96)70-74(52-44-32-24-16-8)56-48-40-36-28-20-12-4)94(80-64-86-100(126-80)98-76(120-86)58-60-118-98)110(108(92)116)68-72(50-42-30-22-14-6)54-46-38-34-26-18-10-2/h57-66,71-74H,9-56,67-70H2,1-8H3
• InChIKey: WYVRJBDKZLBAOM-UHFFFAOYSA-N
• XLogP: 38.28
• TPSA: 81.24 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 61
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1945.15
LogP ≤ 5	38.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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-[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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3cc4sc5cc(-c6cc7sc8cc(C9=C%10C(=O)N(CC(CCCCCC)CCCCCCCC)C(c%11cc%12sc%13ccsc%13c%12s%11)=C%10C(=O)N9CC(CCCCCC)CCCCCCCC)sc8c7s6)sc5c4s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1cc2sc3ccsc3c2s1.

What is the InChIKey of 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?

The InChIKey is WYVRJBDKZLBAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H142N4O4S12/c1-9-17-25-33-37-45-53-71(49-41-29-21-13-5)67-109-93(79-63-85-99(125-79)97-75(119-85)57-59-117-97)89-91(107(109)115)95(111(105(89)113)69-73(51-43-31-23-15-7)55-47-39-35-27-19-11-3)81-65-87-103(127-81)101-83(121-87)61-77(123-101)78-62-84-102(124-78)104-88(122-84)66-82(128-104)96-92-90(106(114)112(96)70-74(52-44-32-24-16-8)56-48-40-36-28-20-12-4)94(80-64-86-100(126-80)98-76(120-86)58-60-118-98)110(108(92)116)68-72(50-42-30-22-14-6)54-46-38-34-26-18-10-2/h57-66,71-74H,9-56,67-70H2,1-8H3.

What are the key properties of 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?

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 has a molecular weight of 1945.15 g/mol, XLogP of 38.28, 61 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 89426815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).