4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-2-carbaldehyde

C47H51N3OS4 — CID 139260702

About 4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-2-carbaldehyde

4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-2-carbaldehyde (PubChem CID 139260702) has the molecular formula C47H51N3OS4 and a molecular weight of 802.21 g/mol. Its IUPAC name is 4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: 4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-2-carbaldehyde
• PubChem CID: 139260702
• Molecular Formula: C47H51N3OS4
• Molecular Weight: 802.21 g/mol
• Exact Mass: 801.29
• IUPAC Name: 4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-2-carbaldehyde
• SMILES: CCCCCCCCc1cc(C=O)sc1-c1nc2sc(-c3sc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3CCCCCCCC)nc2s1
• InChI: InChI=1S/C47H51N3OS4/c1-3-5-7-9-11-15-21-35-31-40(33-51)52-42(35)44-48-46-47(54-44)49-45(55-46)43-36(22-16-12-10-8-6-4-2)32-41(53-43)34-27-29-39(30-28-34)50(37-23-17-13-18-24-37)38-25-19-14-20-26-38/h13-14,17-20,23-33H,3-12,15-16,21-22H2,1-2H3
• InChIKey: ITGKERRBRGHGHS-UHFFFAOYSA-N
• XLogP: 15.97
• TPSA: 46.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.21
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-2-carbaldehyde?

The IUPAC name of 4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-2-carbaldehyde (CID 139260702) is 4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-2-carbaldehyde.

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

The canonical SMILES for 4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-2-carbaldehyde is CCCCCCCCc1cc(C=O)sc1-c1nc2sc(-c3sc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3CCCCCCCC)nc2s1.

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

The InChIKey is ITGKERRBRGHGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N3OS4/c1-3-5-7-9-11-15-21-35-31-40(33-51)52-42(35)44-48-46-47(54-44)49-45(55-46)43-36(22-16-12-10-8-6-4-2)32-41(53-43)34-27-29-39(30-28-34)50(37-23-17-13-18-24-37)38-25-19-14-20-26-38/h13-14,17-20,23-33H,3-12,15-16,21-22H2,1-2H3.

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

4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-2-carbaldehyde has a molecular weight of 802.21 g/mol, XLogP of 15.97, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 139260702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).