1-[5-[5-[7-(2-aminopropan-2-yl)-9,9-dihexylfluoren-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-4-[5-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C97H146N4O2S4 — CID 91187197

About 1-[5-[5-[7-(2-aminopropan-2-yl)-9,9-dihexylfluoren-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-4-[5-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

1-[5-[5-[7-(2-aminopropan-2-yl)-9,9-dihexylfluoren-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-4-[5-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 91187197) has the molecular formula C97H146N4O2S4 and a molecular weight of 1528.53 g/mol. Its IUPAC name is 1-[5-[5-[7-(2-aminopropan-2-yl)-9,9-dihexylfluoren-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-4-[5-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 1-[5-[5-[7-(2-aminopropan-2-yl)-9,9-dihexylfluoren-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-4-[5-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 91187197
• Molecular Formula: C97H146N4O2S4
• Molecular Weight: 1528.53 g/mol
• Exact Mass: 1527.03
• IUPAC Name: 1-[5-[5-[7-(2-aminopropan-2-yl)-9,9-dihexylfluoren-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-4-[5-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4cc(CCCCCC)c(C(C)(C)N)s4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(-c2cc(CCCCCC)c(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(C(C)(C)N)ccc3-4)s2)s1
• InChI: InChI=1S/C97H146N4O2S4/c1-13-21-29-37-39-43-51-71(49-41-31-23-15-3)69-100-89(87-88(94(100)103)90(101(93(87)102)70-72(50-42-32-24-16-4)52-44-40-38-30-22-14-2)84-62-60-82(105-84)86-67-75(54-46-34-26-18-6)92(107-86)96(11,12)99)83-61-59-81(104-83)85-66-73(53-45-33-25-17-5)91(106-85)74-55-57-77-78-58-56-76(95(9,10)98)68-80(78)97(79(77)65-74,63-47-35-27-19-7)64-48-36-28-20-8/h55-62,65-68,71-72H,13-54,63-64,69-70,98-99H2,1-12H3
• InChIKey: ZZZVORVBZDUZMC-UHFFFAOYSA-N
• XLogP: 30.26
• TPSA: 92.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 55
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1528.53
LogP ≤ 5	30.26
H-Bond Donors ≤ 5	2
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 1-[5-[5-[7-(2-aminopropan-2-yl)-9,9-dihexylfluoren-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-4-[5-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 1-[5-[5-[7-(2-aminopropan-2-yl)-9,9-dihexylfluoren-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-4-[5-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 91187197) is 1-[5-[5-[7-(2-aminopropan-2-yl)-9,9-dihexylfluoren-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-4-[5-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 1-[5-[5-[7-(2-aminopropan-2-yl)-9,9-dihexylfluoren-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-4-[5-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 1-[5-[5-[7-(2-aminopropan-2-yl)-9,9-dihexylfluoren-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-4-[5-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4cc(CCCCCC)c(C(C)(C)N)s4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(-c2cc(CCCCCC)c(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(C(C)(C)N)ccc3-4)s2)s1.

What is the InChIKey of 1-[5-[5-[7-(2-aminopropan-2-yl)-9,9-dihexylfluoren-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-4-[5-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is ZZZVORVBZDUZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H146N4O2S4/c1-13-21-29-37-39-43-51-71(49-41-31-23-15-3)69-100-89(87-88(94(100)103)90(101(93(87)102)70-72(50-42-32-24-16-4)52-44-40-38-30-22-14-2)84-62-60-82(105-84)86-67-75(54-46-34-26-18-6)92(107-86)96(11,12)99)83-61-59-81(104-83)85-66-73(53-45-33-25-17-5)91(106-85)74-55-57-77-78-58-56-76(95(9,10)98)68-80(78)97(79(77)65-74,63-47-35-27-19-7)64-48-36-28-20-8/h55-62,65-68,71-72H,13-54,63-64,69-70,98-99H2,1-12H3.

What are the key properties of 1-[5-[5-[7-(2-aminopropan-2-yl)-9,9-dihexylfluoren-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-4-[5-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

1-[5-[5-[7-(2-aminopropan-2-yl)-9,9-dihexylfluoren-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-4-[5-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1528.53 g/mol, XLogP of 30.26, 55 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-[7-(2-aminopropan-2-yl)-9,9-dihexylfluoren-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-4-[5-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 91187197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).