(E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

C46H46N2O2S4 — CID 160615406

About (E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

(E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (PubChem CID 160615406) has the molecular formula C46H46N2O2S4 and a molecular weight of 787.15 g/mol. Its IUPAC name is (E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
• PubChem CID: 160615406
• Molecular Formula: C46H46N2O2S4
• Molecular Weight: 787.15 g/mol
• Exact Mass: 786.24
• IUPAC Name: (E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
• SMILES: [C-]#[N+]/C(=C/c1ccc(-c2ccc(-c3cc(CCCCCC)c(-c4cc(CCCCCC)c(-c5ccc6c(c5)c5ccccc5n6CC)s4)s3)s2)s1)C(=O)O
• InChI: InChI=1S/C46H46N2O2S4/c1-5-8-10-12-16-30-28-43(54-44(30)32-20-22-38-35(26-32)34-18-14-15-19-37(34)48(38)7-3)45-31(17-13-11-9-6-2)27-42(53-45)41-25-24-40(52-41)39-23-21-33(51-39)29-36(47-4)46(49)50/h14-15,18-29H,5-13,16-17H2,1-3H3,(H,49,50)/b36-29+
• InChIKey: SVLKOYUJOXCHPC-ZONNCAFXSA-N
• XLogP: 15.32
• TPSA: 46.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.15
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?

The IUPAC name of (E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (CID 160615406) is (E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.

What is the SMILES notation for (E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?

The canonical SMILES for (E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C/c1ccc(-c2ccc(-c3cc(CCCCCC)c(-c4cc(CCCCCC)c(-c5ccc6c(c5)c5ccccc5n6CC)s4)s3)s2)s1)C(=O)O.

What is the InChIKey of (E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?

The InChIKey is SVLKOYUJOXCHPC-ZONNCAFXSA-N. The full InChI is InChI=1S/C46H46N2O2S4/c1-5-8-10-12-16-30-28-43(54-44(30)32-20-22-38-35(26-32)34-18-14-15-19-37(34)48(38)7-3)45-31(17-13-11-9-6-2)27-42(53-45)41-25-24-40(52-41)39-23-21-33(51-39)29-36(47-4)46(49)50/h14-15,18-29H,5-13,16-17H2,1-3H3,(H,49,50)/b36-29+.

What are the key properties of (E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?

(E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid has a molecular weight of 787.15 g/mol, XLogP of 15.32, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 160615406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).