azane;2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)-4-[5-[5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

C74H117N3O2S4 — CID 162678849

About azane;2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)-4-[5-[5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

azane;2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)-4-[5-[5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 162678849) has the molecular formula C74H117N3O2S4 and a molecular weight of 1209.04 g/mol. Its IUPAC name is azane;2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)-4-[5-[5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: azane;2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)-4-[5-[5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 162678849
• Molecular Formula: C74H117N3O2S4
• Molecular Weight: 1209.04 g/mol
• Exact Mass: 1207.80
• IUPAC Name: azane;2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)-4-[5-[5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(/C=C/c5ccc(C)s5)s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(C)s1.N
• InChI: InChI=1S/C74H114N2O2S4.H3N/c1-7-11-15-19-23-27-29-33-37-41-44-61(43-39-35-31-25-21-17-13-9-3)57-75-71(67-53-48-60(6)80-67)69-70(74(75)78)72(68-56-55-66(82-68)65-54-52-64(81-65)51-50-63-49-47-59(5)79-63)76(73(69)77)58-62(45-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2;/h47-56,61-62H,7-46,57-58H2,1-6H3;1H3/b51-50+
• InChIKey: JURIDLUGLLBNNF-XRSFIUOESA-N
• XLogP: 25.27
• TPSA: 75.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1209.04
LogP ≤ 5	25.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 azane;2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)-4-[5-[5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of azane;2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)-4-[5-[5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 162678849) is azane;2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)-4-[5-[5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

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

The canonical SMILES for azane;2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)-4-[5-[5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(/C=C/c5ccc(C)s5)s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(C)s1.N.

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

The InChIKey is JURIDLUGLLBNNF-XRSFIUOESA-N. The full InChI is InChI=1S/C74H114N2O2S4.H3N/c1-7-11-15-19-23-27-29-33-37-41-44-61(43-39-35-31-25-21-17-13-9-3)57-75-71(67-53-48-60(6)80-67)69-70(74(75)78)72(68-56-55-66(82-68)65-54-52-64(81-65)51-50-63-49-47-59(5)79-63)76(73(69)77)58-62(45-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2;/h47-56,61-62H,7-46,57-58H2,1-6H3;1H3/b51-50+;.

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

azane;2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)-4-[5-[5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1209.04 g/mol, XLogP of 25.27, 49 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for azane;2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)-4-[5-[5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 162678849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).