4-[2-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrol-4-yl]thieno[2,3-f][1]benzothiol-6-yl]-2,5-bis(2-decyltetradecyl)-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

C146H214N4O6S6 — CID 89349782

About 4-[2-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrol-4-yl]thieno[2,3-f][1]benzothiol-6-yl]-2,5-bis(2-decyltetradecyl)-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

4-[2-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrol-4-yl]thieno[2,3-f][1]benzothiol-6-yl]-2,5-bis(2-decyltetradecyl)-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 89349782) has the molecular formula C146H214N4O6S6 and a molecular weight of 2313.74 g/mol. Its IUPAC name is 4-[2-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrol-4-yl]thieno[2,3-f][1]benzothiol-6-yl]-2,5-bis(2-decyltetradecyl)-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 4-[2-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrol-4-yl]thieno[2,3-f][1]benzothiol-6-yl]-2,5-bis(2-decyltetradecyl)-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 89349782
• Molecular Formula: C146H214N4O6S6
• Molecular Weight: 2313.74 g/mol
• Exact Mass: 2311.49
• IUPAC Name: 4-[2-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrol-4-yl]thieno[2,3-f][1]benzothiol-6-yl]-2,5-bis(2-decyltetradecyl)-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3cc4cc5sc(C6=C7C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(c8ccc(-c9cc%10cc%11sccc%11cc%10s9)o8)=C7C(=O)N6CC(CCCCCCCCCC)CCCCCCCCCCCC)cc5cc4s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(-c2cc3cc4sccc4cc3s2)o1
• InChI: InChI=1S/C146H214N4O6S6/c1-9-17-25-33-41-49-53-61-69-75-83-111(81-73-65-57-45-37-29-21-13-5)107-147-139(123-91-89-121(155-123)131-103-117-99-125-115(93-95-157-125)97-127(117)159-131)135-137(145(147)153)141(149(143(135)151)109-113(85-77-67-59-47-39-31-23-15-7)87-79-71-63-55-51-43-35-27-19-11-3)133-105-119-101-130-120(102-129(119)161-133)106-134(162-130)142-138-136(144(152)150(142)110-114(86-78-68-60-48-40-32-24-16-8)88-80-72-64-56-52-44-36-28-20-12-4)140(124-92-90-122(156-124)132-104-118-100-126-116(94-96-158-126)98-128(118)160-132)148(146(138)154)108-112(82-74-66-58-46-38-30-22-14-6)84-76-70-62-54-50-42-34-26-18-10-2/h89-106,111-114H,9-88,107-110H2,1-8H3
• InChIKey: DGVPBMMTKMTQAT-UHFFFAOYSA-N
• XLogP: 48.94
• TPSA: 107.52 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 94
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2313.74
LogP ≤ 5	48.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[2-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrol-4-yl]thieno[2,3-f][1]benzothiol-6-yl]-2,5-bis(2-decyltetradecyl)-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 4-[2-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrol-4-yl]thieno[2,3-f][1]benzothiol-6-yl]-2,5-bis(2-decyltetradecyl)-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 89349782) is 4-[2-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrol-4-yl]thieno[2,3-f][1]benzothiol-6-yl]-2,5-bis(2-decyltetradecyl)-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 4-[2-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrol-4-yl]thieno[2,3-f][1]benzothiol-6-yl]-2,5-bis(2-decyltetradecyl)-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 4-[2-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrol-4-yl]thieno[2,3-f][1]benzothiol-6-yl]-2,5-bis(2-decyltetradecyl)-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3cc4cc5sc(C6=C7C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(c8ccc(-c9cc%10cc%11sccc%11cc%10s9)o8)=C7C(=O)N6CC(CCCCCCCCCC)CCCCCCCCCCCC)cc5cc4s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(-c2cc3cc4sccc4cc3s2)o1.

What is the InChIKey of 4-[2-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrol-4-yl]thieno[2,3-f][1]benzothiol-6-yl]-2,5-bis(2-decyltetradecyl)-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is DGVPBMMTKMTQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C146H214N4O6S6/c1-9-17-25-33-41-49-53-61-69-75-83-111(81-73-65-57-45-37-29-21-13-5)107-147-139(123-91-89-121(155-123)131-103-117-99-125-115(93-95-157-125)97-127(117)159-131)135-137(145(147)153)141(149(143(135)151)109-113(85-77-67-59-47-39-31-23-15-7)87-79-71-63-55-51-43-35-27-19-11-3)133-105-119-101-130-120(102-129(119)161-133)106-134(162-130)142-138-136(144(152)150(142)110-114(86-78-68-60-48-40-32-24-16-8)88-80-72-64-56-52-44-36-28-20-12-4)140(124-92-90-122(156-124)132-104-118-100-126-116(94-96-158-126)98-128(118)160-132)148(146(138)154)108-112(82-74-66-58-46-38-30-22-14-6)84-76-70-62-54-50-42-34-26-18-10-2/h89-106,111-114H,9-88,107-110H2,1-8H3.

What are the key properties of 4-[2-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrol-4-yl]thieno[2,3-f][1]benzothiol-6-yl]-2,5-bis(2-decyltetradecyl)-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?

4-[2-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrol-4-yl]thieno[2,3-f][1]benzothiol-6-yl]-2,5-bis(2-decyltetradecyl)-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 2313.74 g/mol, XLogP of 48.94, 94 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrol-4-yl]thieno[2,3-f][1]benzothiol-6-yl]-2,5-bis(2-decyltetradecyl)-1-(5-thieno[2,3-f][1]benzothiol-2-ylfuran-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 89349782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).