(Z)-3-[2-[3-bis(2,4,6-trimethylphenyl)boranyl-5-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-cyanoprop-2-enoic acid

C79H92BN3O4S4 — CID 177399151

About (Z)-3-[2-[3-bis(2,4,6-trimethylphenyl)boranyl-5-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-cyanoprop-2-enoic acid

(Z)-3-[2-[3-bis(2,4,6-trimethylphenyl)boranyl-5-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-cyanoprop-2-enoic acid (PubChem CID 177399151) has the molecular formula C79H92BN3O4S4 and a molecular weight of 1286.70 g/mol. Its IUPAC name is (Z)-3-[2-[3-bis(2,4,6-trimethylphenyl)boranyl-5-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[2-[3-bis(2,4,6-trimethylphenyl)boranyl-5-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-cyanoprop-2-enoic acid
• PubChem CID: 177399151
• Molecular Formula: C79H92BN3O4S4
• Molecular Weight: 1286.70 g/mol
• Exact Mass: 1285.61
• IUPAC Name: (Z)-3-[2-[3-bis(2,4,6-trimethylphenyl)boranyl-5-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-cyanoprop-2-enoic acid
• SMILES: CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4sc(-c5cc(B(c6c(C)cc(C)cc6C)c6c(C)cc(C)cc6C)c(-c6ncc(/C=C(/C#N)C(=O)O)s6)s5)cc4CCCCCC)cc3CCCCCC)cc2)cc1
• InChI: InChI=1S/C79H92BN3O4S4/c1-11-15-19-23-27-60-49-72(91-75(60)59-29-31-63(32-30-59)83(64-33-37-66(38-34-64)86-41-25-21-17-13-3)65-35-39-67(40-36-65)87-42-26-22-18-14-4)76-61(28-24-20-16-12-2)48-70(89-76)71-50-69(77(90-71)78-82-52-68(88-78)47-62(51-81)79(84)85)80(73-55(7)43-53(5)44-56(73)8)74-57(9)45-54(6)46-58(74)10/h29-40,43-50,52H,11-28,41-42H2,1-10H3,(H,84,85)/b62-47-
• InChIKey: SONJJOHFUGVVSR-OAPGWDJFSA-N
• XLogP: 21.99
• TPSA: 95.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1286.70
LogP ≤ 5	21.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[3-bis(2,4,6-trimethylphenyl)boranyl-5-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-cyanoprop-2-enoic acid?

The IUPAC name of (Z)-3-[2-[3-bis(2,4,6-trimethylphenyl)boranyl-5-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-cyanoprop-2-enoic acid (CID 177399151) is (Z)-3-[2-[3-bis(2,4,6-trimethylphenyl)boranyl-5-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-cyanoprop-2-enoic acid.

What is the SMILES notation for (Z)-3-[2-[3-bis(2,4,6-trimethylphenyl)boranyl-5-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-cyanoprop-2-enoic acid?

The canonical SMILES for (Z)-3-[2-[3-bis(2,4,6-trimethylphenyl)boranyl-5-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-cyanoprop-2-enoic acid is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4sc(-c5cc(B(c6c(C)cc(C)cc6C)c6c(C)cc(C)cc6C)c(-c6ncc(/C=C(/C#N)C(=O)O)s6)s5)cc4CCCCCC)cc3CCCCCC)cc2)cc1.

What is the InChIKey of (Z)-3-[2-[3-bis(2,4,6-trimethylphenyl)boranyl-5-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-cyanoprop-2-enoic acid?

The InChIKey is SONJJOHFUGVVSR-OAPGWDJFSA-N. The full InChI is InChI=1S/C79H92BN3O4S4/c1-11-15-19-23-27-60-49-72(91-75(60)59-29-31-63(32-30-59)83(64-33-37-66(38-34-64)86-41-25-21-17-13-3)65-35-39-67(40-36-65)87-42-26-22-18-14-4)76-61(28-24-20-16-12-2)48-70(89-76)71-50-69(77(90-71)78-82-52-68(88-78)47-62(51-81)79(84)85)80(73-55(7)43-53(5)44-56(73)8)74-57(9)45-54(6)46-58(74)10/h29-40,43-50,52H,11-28,41-42H2,1-10H3,(H,84,85)/b62-47-.

What are the key properties of (Z)-3-[2-[3-bis(2,4,6-trimethylphenyl)boranyl-5-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-cyanoprop-2-enoic acid?

(Z)-3-[2-[3-bis(2,4,6-trimethylphenyl)boranyl-5-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 1286.70 g/mol, XLogP of 21.99, 34 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-[3-bis(2,4,6-trimethylphenyl)boranyl-5-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 177399151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).