2,5-bis(2-ethylhexyl)-1,4-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

C70H74N4O6S2 — CID 135027076

About 2,5-bis(2-ethylhexyl)-1,4-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis(2-ethylhexyl)-1,4-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 135027076) has the molecular formula C70H74N4O6S2 and a molecular weight of 1131.52 g/mol. Its IUPAC name is 2,5-bis(2-ethylhexyl)-1,4-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 2,5-bis(2-ethylhexyl)-1,4-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 135027076
• Molecular Formula: C70H74N4O6S2
• Molecular Weight: 1131.52 g/mol
• Exact Mass: 1130.50
• IUPAC Name: 2,5-bis(2-ethylhexyl)-1,4-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)s1
• InChI: InChI=1S/C70H74N4O6S2/c1-9-13-15-47(11-3)45-71-67(63-43-41-61(81-63)49-17-21-51(22-18-49)73(53-25-33-57(77-5)34-26-53)54-27-35-58(78-6)36-28-54)65-66(69(71)75)68(72(70(65)76)46-48(12-4)16-14-10-2)64-44-42-62(82-64)50-19-23-52(24-20-50)74(55-29-37-59(79-7)38-30-55)56-31-39-60(80-8)40-32-56/h17-44,47-48H,9-16,45-46H2,1-8H3
• InChIKey: CSDXYGUHXKCFSP-UHFFFAOYSA-N
• XLogP: 18.36
• TPSA: 84.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.52
LogP ≤ 5	18.36
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'}

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-ethylhexyl)-1,4-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 2,5-bis(2-ethylhexyl)-1,4-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 135027076) is 2,5-bis(2-ethylhexyl)-1,4-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 2,5-bis(2-ethylhexyl)-1,4-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 2,5-bis(2-ethylhexyl)-1,4-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)s1.

What is the InChIKey of 2,5-bis(2-ethylhexyl)-1,4-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is CSDXYGUHXKCFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H74N4O6S2/c1-9-13-15-47(11-3)45-71-67(63-43-41-61(81-63)49-17-21-51(22-18-49)73(53-25-33-57(77-5)34-26-53)54-27-35-58(78-6)36-28-54)65-66(69(71)75)68(72(70(65)76)46-48(12-4)16-14-10-2)64-44-42-62(82-64)50-19-23-52(24-20-50)74(55-29-37-59(79-7)38-30-55)56-31-39-60(80-8)40-32-56/h17-44,47-48H,9-16,45-46H2,1-8H3.

What are the key properties of 2,5-bis(2-ethylhexyl)-1,4-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

2,5-bis(2-ethylhexyl)-1,4-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1131.52 g/mol, XLogP of 18.36, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(2-ethylhexyl)-1,4-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 135027076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).