2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diolate

C120H138N12O24-6 — CID 167581358

About 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diolate

2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diolate (PubChem CID 167581358) has the molecular formula C120H138N12O24-6 and a molecular weight of 2132.48 g/mol. Its IUPAC name is 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diolate.

Molecular Properties

• Compound Name: 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diolate
• PubChem CID: 167581358
• Molecular Formula: C120H138N12O24-6
• Molecular Weight: 2132.48 g/mol
• Exact Mass: 2131.00
• IUPAC Name: 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diolate
• SMILES: COCCOCCOCCn1c(/C=C/c2ccncc2)ccc1C1=C([O-])C(c2ccc(/C=C/c3ccncc3)n2CCOCCOCCOC)=C1[O-].COCCOCCOCCn1c(/C=C/c2ccncc2)ccc1C1=C([O-])C(c2ccc(/C=C/c3ccncc3)n2CCOCCOCCOC)=C1[O-].COCCOCCOCCn1c(/C=C/c2ccncc2)ccc1C1=C([O-])C(c2ccc(/C=C/c3ccncc3)n2CCOCCOCCOC)=C1[O-]
• InChI: InChI=1S/3C40H48N4O8/c3*1-47-23-25-51-29-27-49-21-19-43-33(5-3-31-11-15-41-16-12-31)7-9-35(43)37-39(45)38(40(37)46)36-10-8-34(6-4-32-13-17-42-18-14-32)44(36)20-22-50-28-30-52-26-24-48-2/h3*3-18,45-46H,19-30H2,1-2H3/p-6/b3*5-3+,6-4+
• InChIKey: HFHKREMSPPNYEX-CJMRKWBZSA-H
• XLogP: 10.91
• TPSA: 411.42 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 72
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2132.48
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diolate?

The IUPAC name of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diolate (CID 167581358) is 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diolate.

What is the SMILES notation for 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diolate?

The canonical SMILES for 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diolate is COCCOCCOCCn1c(/C=C/c2ccncc2)ccc1C1=C([O-])C(c2ccc(/C=C/c3ccncc3)n2CCOCCOCCOC)=C1[O-].COCCOCCOCCn1c(/C=C/c2ccncc2)ccc1C1=C([O-])C(c2ccc(/C=C/c3ccncc3)n2CCOCCOCCOC)=C1[O-].COCCOCCOCCn1c(/C=C/c2ccncc2)ccc1C1=C([O-])C(c2ccc(/C=C/c3ccncc3)n2CCOCCOCCOC)=C1[O-].

What is the InChIKey of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diolate?

The InChIKey is HFHKREMSPPNYEX-CJMRKWBZSA-H. The full InChI is InChI=1S/3C40H48N4O8/c3*1-47-23-25-51-29-27-49-21-19-43-33(5-3-31-11-15-41-16-12-31)7-9-35(43)37-39(45)38(40(37)46)36-10-8-34(6-4-32-13-17-42-18-14-32)44(36)20-22-50-28-30-52-26-24-48-2/h3*3-18,45-46H,19-30H2,1-2H3/p-6/b3*5-3+,6-4+.

What are the key properties of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diolate?

2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diolate has a molecular weight of 2132.48 g/mol, XLogP of 10.91, 72 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diolate is sourced from PubChem (CID 167581358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).