(6E)-4-(2-hexyldecyl)-6-[4-(2-hexyldecyl)-5-oxo-2-trimethylstannylthieno[3,2-b]pyrrol-6-ylidene]-2-trimethylstannylthieno[3,2-b]pyrrol-5-one

C50H86N2O2S2Sn2 — CID 162717852

About (6E)-4-(2-hexyldecyl)-6-[4-(2-hexyldecyl)-5-oxo-2-trimethylstannylthieno[3,2-b]pyrrol-6-ylidene]-2-trimethylstannylthieno[3,2-b]pyrrol-5-one

(6E)-4-(2-hexyldecyl)-6-[4-(2-hexyldecyl)-5-oxo-2-trimethylstannylthieno[3,2-b]pyrrol-6-ylidene]-2-trimethylstannylthieno[3,2-b]pyrrol-5-one (PubChem CID 162717852) has the molecular formula C50H86N2O2S2Sn2 and a molecular weight of 1048.81 g/mol. Its IUPAC name is (6E)-4-(2-hexyldecyl)-6-[4-(2-hexyldecyl)-5-oxo-2-trimethylstannylthieno[3,2-b]pyrrol-6-ylidene]-2-trimethylstannylthieno[3,2-b]pyrrol-5-one.

Molecular Properties

• Compound Name: (6E)-4-(2-hexyldecyl)-6-[4-(2-hexyldecyl)-5-oxo-2-trimethylstannylthieno[3,2-b]pyrrol-6-ylidene]-2-trimethylstannylthieno[3,2-b]pyrrol-5-one
• PubChem CID: 162717852
• Molecular Formula: C50H86N2O2S2Sn2
• Molecular Weight: 1048.81 g/mol
• Exact Mass: 1050.42
• IUPAC Name: (6E)-4-(2-hexyldecyl)-6-[4-(2-hexyldecyl)-5-oxo-2-trimethylstannylthieno[3,2-b]pyrrol-6-ylidene]-2-trimethylstannylthieno[3,2-b]pyrrol-5-one
• SMILES: CCCCCCCCC(CCCCCC)CN1C(=O)/C(=C2/C(=O)N(CC(CCCCCC)CCCCCCCC)c3cc([Sn](C)(C)C)sc32)c2sc([Sn](C)(C)C)cc21
• InChI: InChI=1S/C44H68N2O2S2.6CH3.2Sn/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)33-45-37-29-31-49-41(37)39(43(45)47)40-42-38(30-32-50-42)46(44(40)48)34-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2;;;;;;;;/h29-30,35-36H,5-28,33-34H2,1-4H3;6*1H3;;/b40-39+
• InChIKey: HQAFXXVZAFEACV-YQYJQNRPSA-N
• XLogP: 15.18
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 30
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.81
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E)-4-(2-hexyldecyl)-6-[4-(2-hexyldecyl)-5-oxo-2-trimethylstannylthieno[3,2-b]pyrrol-6-ylidene]-2-trimethylstannylthieno[3,2-b]pyrrol-5-one?

The IUPAC name of (6E)-4-(2-hexyldecyl)-6-[4-(2-hexyldecyl)-5-oxo-2-trimethylstannylthieno[3,2-b]pyrrol-6-ylidene]-2-trimethylstannylthieno[3,2-b]pyrrol-5-one (CID 162717852) is (6E)-4-(2-hexyldecyl)-6-[4-(2-hexyldecyl)-5-oxo-2-trimethylstannylthieno[3,2-b]pyrrol-6-ylidene]-2-trimethylstannylthieno[3,2-b]pyrrol-5-one.

What is the SMILES notation for (6E)-4-(2-hexyldecyl)-6-[4-(2-hexyldecyl)-5-oxo-2-trimethylstannylthieno[3,2-b]pyrrol-6-ylidene]-2-trimethylstannylthieno[3,2-b]pyrrol-5-one?

The canonical SMILES for (6E)-4-(2-hexyldecyl)-6-[4-(2-hexyldecyl)-5-oxo-2-trimethylstannylthieno[3,2-b]pyrrol-6-ylidene]-2-trimethylstannylthieno[3,2-b]pyrrol-5-one is CCCCCCCCC(CCCCCC)CN1C(=O)/C(=C2/C(=O)N(CC(CCCCCC)CCCCCCCC)c3cc([Sn](C)(C)C)sc32)c2sc([Sn](C)(C)C)cc21.

What is the InChIKey of (6E)-4-(2-hexyldecyl)-6-[4-(2-hexyldecyl)-5-oxo-2-trimethylstannylthieno[3,2-b]pyrrol-6-ylidene]-2-trimethylstannylthieno[3,2-b]pyrrol-5-one?

The InChIKey is HQAFXXVZAFEACV-YQYJQNRPSA-N. The full InChI is InChI=1S/C44H68N2O2S2.6CH3.2Sn/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)33-45-37-29-31-49-41(37)39(43(45)47)40-42-38(30-32-50-42)46(44(40)48)34-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2;;;;;;;;/h29-30,35-36H,5-28,33-34H2,1-4H3;6*1H3;;/b40-39+;;;;;;;;.

What are the key properties of (6E)-4-(2-hexyldecyl)-6-[4-(2-hexyldecyl)-5-oxo-2-trimethylstannylthieno[3,2-b]pyrrol-6-ylidene]-2-trimethylstannylthieno[3,2-b]pyrrol-5-one?

(6E)-4-(2-hexyldecyl)-6-[4-(2-hexyldecyl)-5-oxo-2-trimethylstannylthieno[3,2-b]pyrrol-6-ylidene]-2-trimethylstannylthieno[3,2-b]pyrrol-5-one has a molecular weight of 1048.81 g/mol, XLogP of 15.18, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-4-(2-hexyldecyl)-6-[4-(2-hexyldecyl)-5-oxo-2-trimethylstannylthieno[3,2-b]pyrrol-6-ylidene]-2-trimethylstannylthieno[3,2-b]pyrrol-5-one is sourced from PubChem (CID 162717852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).