(Z)-3-[5-[5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enoic acid

C48H59NO2S7 — CID 140738675

About (Z)-3-[5-[5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enoic acid

(Z)-3-[5-[5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enoic acid (PubChem CID 140738675) has the molecular formula C48H59NO2S7 and a molecular weight of 906.47 g/mol. Its IUPAC name is (Z)-3-[5-[5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[5-[5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enoic acid
• PubChem CID: 140738675
• Molecular Formula: C48H59NO2S7
• Molecular Weight: 906.47 g/mol
• Exact Mass: 905.26
• IUPAC Name: (Z)-3-[5-[5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enoic acid
• SMILES: [C-]#[N+]/C(=C\c1cc(CCCCCCCC)c(-c2ccc(-c3sc(-c4ccc(-c5sc(CCCCCC)c6c5SCCS6)s4)cc3CCCCCCCC)s2)s1)C(=O)O
• InChI: InChI=1S/C48H59NO2S7/c1-5-8-11-14-16-18-21-33-30-35(32-36(49-4)48(50)51)54-43(33)39-26-27-40(56-39)44-34(22-19-17-15-12-9-6-2)31-42(58-44)37-24-25-41(55-37)46-47-45(52-28-29-53-47)38(57-46)23-20-13-10-7-3/h24-27,30-32H,5-23,28-29H2,1-3H3,(H,50,51)/b36-32-
• InChIKey: SOXPNKURIKKZNW-HIELXXDYSA-N
• XLogP: 18.13
• TPSA: 41.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.47
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enoic acid?

The IUPAC name of (Z)-3-[5-[5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enoic acid (CID 140738675) is (Z)-3-[5-[5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enoic acid.

What is the SMILES notation for (Z)-3-[5-[5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enoic acid?

The canonical SMILES for (Z)-3-[5-[5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C\c1cc(CCCCCCCC)c(-c2ccc(-c3sc(-c4ccc(-c5sc(CCCCCC)c6c5SCCS6)s4)cc3CCCCCCCC)s2)s1)C(=O)O.

What is the InChIKey of (Z)-3-[5-[5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enoic acid?

The InChIKey is SOXPNKURIKKZNW-HIELXXDYSA-N. The full InChI is InChI=1S/C48H59NO2S7/c1-5-8-11-14-16-18-21-33-30-35(32-36(49-4)48(50)51)54-43(33)39-26-27-40(56-39)44-34(22-19-17-15-12-9-6-2)31-42(58-44)37-24-25-41(55-37)46-47-45(52-28-29-53-47)38(57-46)23-20-13-10-7-3/h24-27,30-32H,5-23,28-29H2,1-3H3,(H,50,51)/b36-32-.

What are the key properties of (Z)-3-[5-[5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enoic acid?

(Z)-3-[5-[5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enoic acid has a molecular weight of 906.47 g/mol, XLogP of 18.13, 25 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-[5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 140738675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).