tert-butyl-[5-[4-[5-(tert-butyl-λ2-stannanyl)thiophen-2-yl]-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]tin

C46H72N2O2S2Sn2 — CID 166519230

About tert-butyl-[5-[4-[5-(tert-butyl-λ2-stannanyl)thiophen-2-yl]-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]tin

tert-butyl-[5-[4-[5-(tert-butyl-λ2-stannanyl)thiophen-2-yl]-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]tin (PubChem CID 166519230) has the molecular formula C46H72N2O2S2Sn2 and a molecular weight of 986.65 g/mol. Its IUPAC name is tert-butyl-[5-[4-[5-(tert-butyl-λ2-stannanyl)thiophen-2-yl]-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]tin.

Molecular Properties

• Compound Name: tert-butyl-[5-[4-[5-(tert-butyl-λ2-stannanyl)thiophen-2-yl]-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]tin
• PubChem CID: 166519230
• Molecular Formula: C46H72N2O2S2Sn2
• Molecular Weight: 986.65 g/mol
• Exact Mass: 988.31
• IUPAC Name: tert-butyl-[5-[4-[5-(tert-butyl-λ2-stannanyl)thiophen-2-yl]-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]tin
• SMILES: CCCCCCC(CCCC)CN1C(=O)C2=C(c3ccc([Sn]C(C)(C)C)s3)N(CC(CCCC)CCCCCC)C(=O)C2=C1c1ccc([Sn]C(C)(C)C)s1
• InChI: InChI=1S/C38H54N2O2S2.2C4H9.2Sn/c1-5-9-13-15-21-29(19-11-7-3)27-39-35(31-23-17-25-43-31)33-34(37(39)41)36(32-24-18-26-44-32)40(38(33)42)28-30(20-12-8-4)22-16-14-10-6-2;2*1-4(2)3;;/h17-18,23-24,29-30H,5-16,19-22,27-28H2,1-4H3;2*1-3H3
• InChIKey: WXUUESOYXQJSAD-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.65
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 tert-butyl-[5-[4-[5-(tert-butyl-λ2-stannanyl)thiophen-2-yl]-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]tin?

The IUPAC name of tert-butyl-[5-[4-[5-(tert-butyl-λ2-stannanyl)thiophen-2-yl]-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]tin (CID 166519230) is tert-butyl-[5-[4-[5-(tert-butyl-λ2-stannanyl)thiophen-2-yl]-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]tin.

What is the SMILES notation for tert-butyl-[5-[4-[5-(tert-butyl-λ2-stannanyl)thiophen-2-yl]-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]tin?

The canonical SMILES for tert-butyl-[5-[4-[5-(tert-butyl-λ2-stannanyl)thiophen-2-yl]-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]tin is CCCCCCC(CCCC)CN1C(=O)C2=C(c3ccc([Sn]C(C)(C)C)s3)N(CC(CCCC)CCCCCC)C(=O)C2=C1c1ccc([Sn]C(C)(C)C)s1.

What is the InChIKey of tert-butyl-[5-[4-[5-(tert-butyl-λ2-stannanyl)thiophen-2-yl]-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]tin?

The InChIKey is WXUUESOYXQJSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N2O2S2.2C4H9.2Sn/c1-5-9-13-15-21-29(19-11-7-3)27-39-35(31-23-17-25-43-31)33-34(37(39)41)36(32-24-18-26-44-32)40(38(33)42)28-30(20-12-8-4)22-16-14-10-6-2;2*1-4(2)3;;/h17-18,23-24,29-30H,5-16,19-22,27-28H2,1-4H3;2*1-3H3;;.

What are the key properties of tert-butyl-[5-[4-[5-(tert-butyl-λ2-stannanyl)thiophen-2-yl]-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]tin?

tert-butyl-[5-[4-[5-(tert-butyl-λ2-stannanyl)thiophen-2-yl]-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]tin has a molecular weight of 986.65 g/mol, XLogP of 12.27, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[5-[4-[5-(tert-butyl-λ2-stannanyl)thiophen-2-yl]-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]tin is sourced from PubChem (CID 166519230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).