1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C70H106Br2N2O2S4 — CID 58098315

About 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 58098315) has the molecular formula C70H106Br2N2O2S4 and a molecular weight of 1295.71 g/mol. Its IUPAC name is 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 58098315
• Molecular Formula: C70H106Br2N2O2S4
• Molecular Weight: 1295.71 g/mol
• Exact Mass: 1292.55
• IUPAC Name: 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(Br)s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(Br)s2)s1
• InChI: InChI=1S/C70H106Br2N2O2S4/c1-5-9-13-17-21-25-27-31-35-39-43-55(41-37-33-29-23-19-15-11-7-3)53-73-67(61-47-45-57(77-61)59-49-51-63(71)79-59)65-66(69(73)75)68(62-48-46-58(78-62)60-50-52-64(72)80-60)74(70(65)76)54-56(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-52,55-56H,5-44,53-54H2,1-4H3
• InChIKey: RFTCZCPSSCJTSH-UHFFFAOYSA-N
• XLogP: 25.51
• TPSA: 40.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1295.71
LogP ≤ 5	25.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 58098315) is 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(Br)s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(Br)s2)s1.

What is the InChIKey of 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is RFTCZCPSSCJTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H106Br2N2O2S4/c1-5-9-13-17-21-25-27-31-35-39-43-55(41-37-33-29-23-19-15-11-7-3)53-73-67(61-47-45-57(77-61)59-49-51-63(71)79-59)65-66(69(73)75)68(62-48-46-58(78-62)60-50-52-64(72)80-60)74(70(65)76)54-56(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-52,55-56H,5-44,53-54H2,1-4H3.

What are the key properties of 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1295.71 g/mol, XLogP of 25.51, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 58098315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).