4-[5-[1,4-bis(2-ethylhexyl)-3-[4-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]phenyl]-2,5-dioxopyrrolo[3,2-b]pyrrol-6-yl]thiophen-2-yl]benzaldehyde

C64H73N3O4S — CID 135297806

About 4-[5-[1,4-bis(2-ethylhexyl)-3-[4-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]phenyl]-2,5-dioxopyrrolo[3,2-b]pyrrol-6-yl]thiophen-2-yl]benzaldehyde

4-[5-[1,4-bis(2-ethylhexyl)-3-[4-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]phenyl]-2,5-dioxopyrrolo[3,2-b]pyrrol-6-yl]thiophen-2-yl]benzaldehyde (PubChem CID 135297806) has the molecular formula C64H73N3O4S and a molecular weight of 980.37 g/mol. Its IUPAC name is 4-[5-[1,4-bis(2-ethylhexyl)-3-[4-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]phenyl]-2,5-dioxopyrrolo[3,2-b]pyrrol-6-yl]thiophen-2-yl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[5-[1,4-bis(2-ethylhexyl)-3-[4-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]phenyl]-2,5-dioxopyrrolo[3,2-b]pyrrol-6-yl]thiophen-2-yl]benzaldehyde
• PubChem CID: 135297806
• Molecular Formula: C64H73N3O4S
• Molecular Weight: 980.37 g/mol
• Exact Mass: 979.53
• IUPAC Name: 4-[5-[1,4-bis(2-ethylhexyl)-3-[4-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]phenyl]-2,5-dioxopyrrolo[3,2-b]pyrrol-6-yl]thiophen-2-yl]benzaldehyde
• SMILES: CCCCCCOc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(C4=C5C(=C(c6ccc(-c7ccc(C=O)cc7)s6)C(=O)N5CC(CC)CCCC)N(CC(CC)CCCC)C4=O)cc3)cc2)cc1
• InChI: InChI=1S/C64H73N3O4S/c1-7-12-15-16-41-71-56-37-35-55(36-38-56)67(53-31-19-45(6)20-32-53)54-33-29-50(30-34-54)49-25-27-52(28-26-49)59-61-62(66(63(59)69)43-47(11-5)18-14-9-3)60(64(70)65(61)42-46(10-4)17-13-8-2)58-40-39-57(72-58)51-23-21-48(44-68)22-24-51/h19-40,44,46-47H,7-18,41-43H2,1-6H3
• InChIKey: BVPOUKCPWHPQLI-UHFFFAOYSA-N
• XLogP: 16.87
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.37
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[5-[1,4-bis(2-ethylhexyl)-3-[4-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]phenyl]-2,5-dioxopyrrolo[3,2-b]pyrrol-6-yl]thiophen-2-yl]benzaldehyde?

The IUPAC name of 4-[5-[1,4-bis(2-ethylhexyl)-3-[4-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]phenyl]-2,5-dioxopyrrolo[3,2-b]pyrrol-6-yl]thiophen-2-yl]benzaldehyde (CID 135297806) is 4-[5-[1,4-bis(2-ethylhexyl)-3-[4-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]phenyl]-2,5-dioxopyrrolo[3,2-b]pyrrol-6-yl]thiophen-2-yl]benzaldehyde.

What is the SMILES notation for 4-[5-[1,4-bis(2-ethylhexyl)-3-[4-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]phenyl]-2,5-dioxopyrrolo[3,2-b]pyrrol-6-yl]thiophen-2-yl]benzaldehyde?

The canonical SMILES for 4-[5-[1,4-bis(2-ethylhexyl)-3-[4-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]phenyl]-2,5-dioxopyrrolo[3,2-b]pyrrol-6-yl]thiophen-2-yl]benzaldehyde is CCCCCCOc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(C4=C5C(=C(c6ccc(-c7ccc(C=O)cc7)s6)C(=O)N5CC(CC)CCCC)N(CC(CC)CCCC)C4=O)cc3)cc2)cc1.

What is the InChIKey of 4-[5-[1,4-bis(2-ethylhexyl)-3-[4-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]phenyl]-2,5-dioxopyrrolo[3,2-b]pyrrol-6-yl]thiophen-2-yl]benzaldehyde?

The InChIKey is BVPOUKCPWHPQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H73N3O4S/c1-7-12-15-16-41-71-56-37-35-55(36-38-56)67(53-31-19-45(6)20-32-53)54-33-29-50(30-34-54)49-25-27-52(28-26-49)59-61-62(66(63(59)69)43-47(11-5)18-14-9-3)60(64(70)65(61)42-46(10-4)17-13-8-2)58-40-39-57(72-58)51-23-21-48(44-68)22-24-51/h19-40,44,46-47H,7-18,41-43H2,1-6H3.

What are the key properties of 4-[5-[1,4-bis(2-ethylhexyl)-3-[4-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]phenyl]-2,5-dioxopyrrolo[3,2-b]pyrrol-6-yl]thiophen-2-yl]benzaldehyde?

4-[5-[1,4-bis(2-ethylhexyl)-3-[4-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]phenyl]-2,5-dioxopyrrolo[3,2-b]pyrrol-6-yl]thiophen-2-yl]benzaldehyde has a molecular weight of 980.37 g/mol, XLogP of 16.87, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[1,4-bis(2-ethylhexyl)-3-[4-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]phenyl]-2,5-dioxopyrrolo[3,2-b]pyrrol-6-yl]thiophen-2-yl]benzaldehyde is sourced from PubChem (CID 135297806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).