2-[[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]methylidene]propanedioic acid

C79H93BN2O6S4 — CID 102487146

About 2-[[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]methylidene]propanedioic acid

2-[[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]methylidene]propanedioic acid (PubChem CID 102487146) has the molecular formula C79H93BN2O6S4 and a molecular weight of 1305.70 g/mol. Its IUPAC name is 2-[[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]methylidene]propanedioic acid.

Molecular Properties

• Compound Name: 2-[[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]methylidene]propanedioic acid
• PubChem CID: 102487146
• Molecular Formula: C79H93BN2O6S4
• Molecular Weight: 1305.70 g/mol
• Exact Mass: 1304.60
• IUPAC Name: 2-[[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]methylidene]propanedioic 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(=O)O)C(=O)O)s6)s5)cc4CCCCCC)cc3CCCCCC)cc2)cc1
• InChI: InChI=1S/C79H93BN2O6S4/c1-11-15-19-23-27-59-48-71(92-74(59)58-29-31-61(32-30-58)82(62-33-37-64(38-34-62)87-41-25-21-17-13-3)63-35-39-65(40-36-63)88-42-26-22-18-14-4)75-60(28-24-20-16-12-2)47-69(90-75)70-50-68(76(91-70)77-81-51-66(89-77)49-67(78(83)84)79(85)86)80(72-54(7)43-52(5)44-55(72)8)73-56(9)45-53(6)46-57(73)10/h29-40,43-51H,11-28,41-42H2,1-10H3,(H,83,84)(H,85,86)
• InChIKey: UKRYPZJBZPUXFJ-UHFFFAOYSA-N
• XLogP: 21.55
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1305.70
LogP ≤ 5	21.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[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]methylidene]propanedioic acid?

The IUPAC name of 2-[[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]methylidene]propanedioic acid (CID 102487146) is 2-[[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]methylidene]propanedioic acid.

What is the SMILES notation for 2-[[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]methylidene]propanedioic acid?

The canonical SMILES for 2-[[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]methylidene]propanedioic 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(=O)O)C(=O)O)s6)s5)cc4CCCCCC)cc3CCCCCC)cc2)cc1.

What is the InChIKey of 2-[[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]methylidene]propanedioic acid?

The InChIKey is UKRYPZJBZPUXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H93BN2O6S4/c1-11-15-19-23-27-59-48-71(92-74(59)58-29-31-61(32-30-58)82(62-33-37-64(38-34-62)87-41-25-21-17-13-3)63-35-39-65(40-36-63)88-42-26-22-18-14-4)75-60(28-24-20-16-12-2)47-69(90-75)70-50-68(76(91-70)77-81-51-66(89-77)49-67(78(83)84)79(85)86)80(72-54(7)43-52(5)44-55(72)8)73-56(9)45-53(6)46-57(73)10/h29-40,43-51H,11-28,41-42H2,1-10H3,(H,83,84)(H,85,86).

What are the key properties of 2-[[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]methylidene]propanedioic acid?

2-[[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]methylidene]propanedioic acid has a molecular weight of 1305.70 g/mol, XLogP of 21.55, 35 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[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]methylidene]propanedioic acid is sourced from PubChem (CID 102487146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).