ditert-butyl 1,4-bis[5-(4-octadecoxyphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

C72H104N2O8S2 — CID 90450698

About ditert-butyl 1,4-bis[5-(4-octadecoxyphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

ditert-butyl 1,4-bis[5-(4-octadecoxyphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (PubChem CID 90450698) has the molecular formula C72H104N2O8S2 and a molecular weight of 1189.76 g/mol. Its IUPAC name is ditert-butyl 1,4-bis[5-(4-octadecoxyphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 1,4-bis[5-(4-octadecoxyphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
• PubChem CID: 90450698
• Molecular Formula: C72H104N2O8S2
• Molecular Weight: 1189.76 g/mol
• Exact Mass: 1188.72
• IUPAC Name: ditert-butyl 1,4-bis[5-(4-octadecoxyphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
• SMILES: CCCCCCCCCCCCCCCCCCOc1ccc(-c2ccc(C3=C4C(=O)N(C(=O)OC(C)(C)C)C(c5ccc(-c6ccc(OCCCCCCCCCCCCCCCCCC)cc6)s5)=C4C(=O)N3C(=O)OC(C)(C)C)s2)cc1
• InChI: InChI=1S/C72H104N2O8S2/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-79-57-45-41-55(42-46-57)59-49-51-61(83-59)65-63-64(68(76)73(65)69(77)81-71(3,4)5)66(74(67(63)75)70(78)82-72(6,7)8)62-52-50-60(84-62)56-43-47-58(48-44-56)80-54-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h41-52H,9-40,53-54H2,1-8H3
• InChIKey: HQKAHJWXXMKKMC-UHFFFAOYSA-N
• XLogP: 22.10
• TPSA: 111.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1189.76
LogP ≤ 5	22.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1,4-bis[5-(4-octadecoxyphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?

The IUPAC name of ditert-butyl 1,4-bis[5-(4-octadecoxyphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (CID 90450698) is ditert-butyl 1,4-bis[5-(4-octadecoxyphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.

What is the SMILES notation for ditert-butyl 1,4-bis[5-(4-octadecoxyphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?

The canonical SMILES for ditert-butyl 1,4-bis[5-(4-octadecoxyphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is CCCCCCCCCCCCCCCCCCOc1ccc(-c2ccc(C3=C4C(=O)N(C(=O)OC(C)(C)C)C(c5ccc(-c6ccc(OCCCCCCCCCCCCCCCCCC)cc6)s5)=C4C(=O)N3C(=O)OC(C)(C)C)s2)cc1.

What is the InChIKey of ditert-butyl 1,4-bis[5-(4-octadecoxyphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?

The InChIKey is HQKAHJWXXMKKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H104N2O8S2/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-79-57-45-41-55(42-46-57)59-49-51-61(83-59)65-63-64(68(76)73(65)69(77)81-71(3,4)5)66(74(67(63)75)70(78)82-72(6,7)8)62-52-50-60(84-62)56-43-47-58(48-44-56)80-54-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h41-52H,9-40,53-54H2,1-8H3.

What are the key properties of ditert-butyl 1,4-bis[5-(4-octadecoxyphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?

ditert-butyl 1,4-bis[5-(4-octadecoxyphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate has a molecular weight of 1189.76 g/mol, XLogP of 22.10, 40 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 1,4-bis[5-(4-octadecoxyphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 90450698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).