2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C82H127BN2O4S5 — CID 160620316

About 2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 160620316) has the molecular formula C82H127BN2O4S5 and a molecular weight of 1376.07 g/mol. Its IUPAC name is 2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 160620316
• Molecular Formula: C82H127BN2O4S5
• Molecular Weight: 1376.07 g/mol
• Exact Mass: 1374.85
• IUPAC Name: 2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4cc(CCCCCC)cs4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(-c2cc(CCCCCC)cs2)s1.CCCCCCc1csc(B2OC(C)(C)C(C)(C)O2)c1
• InChI: InChI=1S/C66H100N2O2S4.C16H27BO2S/c1-7-13-19-25-27-33-37-51(35-29-21-15-9-3)47-67-63(57-43-41-55(73-57)59-45-53(49-71-59)39-31-23-17-11-5)61-62(65(67)69)64(58-44-42-56(74-58)60-46-54(50-72-60)40-32-24-18-12-6)68(66(61)70)48-52(36-30-22-16-10-4)38-34-28-26-20-14-8-2;1-6-7-8-9-10-13-11-14(20-12-13)17-18-15(2,3)16(4,5)19-17/h41-46,49-52H,7-40,47-48H2,1-6H3;11-12H,6-10H2,1-5H3
• InChIKey: RGPUUGWQDCXZKG-UHFFFAOYSA-N
• XLogP: 26.16
• TPSA: 59.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 48
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1376.07
LogP ≤ 5	26.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 160620316) is 2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4cc(CCCCCC)cs4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(-c2cc(CCCCCC)cs2)s1.CCCCCCc1csc(B2OC(C)(C)C(C)(C)O2)c1.

What is the InChIKey of 2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is RGPUUGWQDCXZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H100N2O2S4.C16H27BO2S/c1-7-13-19-25-27-33-37-51(35-29-21-15-9-3)47-67-63(57-43-41-55(73-57)59-45-53(49-71-59)39-31-23-17-11-5)61-62(65(67)69)64(58-44-42-56(74-58)60-46-54(50-72-60)40-32-24-18-12-6)68(66(61)70)48-52(36-30-22-16-10-4)38-34-28-26-20-14-8-2;1-6-7-8-9-10-13-11-14(20-12-13)17-18-15(2,3)16(4,5)19-17/h41-46,49-52H,7-40,47-48H2,1-6H3;11-12H,6-10H2,1-5H3.

What are the key properties of 2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1376.07 g/mol, XLogP of 26.16, 48 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 160620316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).