5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde

C49H49N3O3S5 — CID 71613685

About 5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde

5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde (PubChem CID 71613685) has the molecular formula C49H49N3O3S5 and a molecular weight of 888.28 g/mol. Its IUPAC name is 5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde
• PubChem CID: 71613685
• Molecular Formula: C49H49N3O3S5
• Molecular Weight: 888.28 g/mol
• Exact Mass: 887.24
• IUPAC Name: 5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde
• SMILES: CCCCCCc1cc(-c2nc3sc(-c4cc(CCCCCC)c(-c5ccc(C=O)s5)s4)nc3s2)sc1-c1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C49H49N3O3S5/c1-5-7-9-11-13-33-29-42(57-44(33)32-15-17-35(18-16-32)52(36-19-23-38(54-3)24-20-36)37-21-25-39(55-4)26-22-37)46-50-48-49(59-46)51-47(60-48)43-30-34(14-12-10-8-6-2)45(58-43)41-28-27-40(31-53)56-41/h15-31H,5-14H2,1-4H3
• InChIKey: HRWZYCMYSROPHX-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 64.55 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.28
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde?

The IUPAC name of 5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde (CID 71613685) is 5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde.

What is the SMILES notation for 5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde?

The canonical SMILES for 5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde is CCCCCCc1cc(-c2nc3sc(-c4cc(CCCCCC)c(-c5ccc(C=O)s5)s4)nc3s2)sc1-c1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde?

The InChIKey is HRWZYCMYSROPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49N3O3S5/c1-5-7-9-11-13-33-29-42(57-44(33)32-15-17-35(18-16-32)52(36-19-23-38(54-3)24-20-36)37-21-25-39(55-4)26-22-37)46-50-48-49(59-46)51-47(60-48)43-30-34(14-12-10-8-6-2)45(58-43)41-28-27-40(31-53)56-41/h15-31H,5-14H2,1-4H3.

What are the key properties of 5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde?

5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde has a molecular weight of 888.28 g/mol, XLogP of 16.15, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 71613685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).