4-O-[8-[4-[5-[7-[4-[4-[5-[4-[7-[5-[4-[8-[(E)-5-hydroxy-4-oxopent-2-enoyl]oxyoctoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]phenyl]-2-pyridinyl]phenyl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate

C107H109NO10S2 — CID 153309679

About 4-O-[8-[4-[5-[7-[4-[4-[5-[4-[7-[5-[4-[8-[(E)-5-hydroxy-4-oxopent-2-enoyl]oxyoctoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]phenyl]-2-pyridinyl]phenyl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate

4-O-[8-[4-[5-[7-[4-[4-[5-[4-[7-[5-[4-[8-[(E)-5-hydroxy-4-oxopent-2-enoyl]oxyoctoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]phenyl]-2-pyridinyl]phenyl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 153309679) has the molecular formula C107H109NO10S2 and a molecular weight of 1633.18 g/mol. Its IUPAC name is 4-O-[8-[4-[5-[7-[4-[4-[5-[4-[7-[5-[4-[8-[(E)-5-hydroxy-4-oxopent-2-enoyl]oxyoctoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]phenyl]-2-pyridinyl]phenyl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-[8-[4-[5-[7-[4-[4-[5-[4-[7-[5-[4-[8-[(E)-5-hydroxy-4-oxopent-2-enoyl]oxyoctoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]phenyl]-2-pyridinyl]phenyl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate
• PubChem CID: 153309679
• Molecular Formula: C107H109NO10S2
• Molecular Weight: 1633.18 g/mol
• Exact Mass: 1631.75
• IUPAC Name: 4-O-[8-[4-[5-[7-[4-[4-[5-[4-[7-[5-[4-[8-[(E)-5-hydroxy-4-oxopent-2-enoyl]oxyoctoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]phenyl]-2-pyridinyl]phenyl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate
• SMILES: CCCC1(CCC)c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8c(c7)C(CCC)(CCC)c7cc(-c9ccc(-c%10ccc(OCCCCCCCCOC(=O)/C=C/C(=O)CO)cc%10)s9)ccc7-8)cc6)cn5)cc4)cc3)ccc2-c2ccc(-c3ccc(-c4ccc(OCCCCCCCCOC(=O)/C=C/C(=O)OC)cc4)s3)cc21
• InChI: InChI=1S/C107H109NO10S2/c1-6-60-106(61-7-2)94-68-82(38-48-90(94)92-50-40-84(70-96(92)106)101-55-53-99(119-101)80-36-46-89(47-37-80)116-65-19-15-11-13-17-21-67-118-105(113)59-58-103(111)114-5)76-24-22-74(23-25-76)75-30-32-79(33-31-75)98-52-42-86(72-108-98)78-28-26-77(27-29-78)83-39-49-91-93-51-41-85(71-97(93)107(62-8-3,63-9-4)95(91)69-83)102-56-54-100(120-102)81-34-44-88(45-35-81)115-64-18-14-10-12-16-20-66-117-104(112)57-43-87(110)73-109/h22-59,68-72,109H,6-21,60-67,73H2,1-5H3/b57-43+,59-58+
• InChIKey: UUKFQUIWNBTTRS-HXFJIQEISA-N
• XLogP: 27.31
• TPSA: 147.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 42
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1633.18
LogP ≤ 5	27.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[8-[4-[5-[7-[4-[4-[5-[4-[7-[5-[4-[8-[(E)-5-hydroxy-4-oxopent-2-enoyl]oxyoctoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]phenyl]-2-pyridinyl]phenyl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate?

The IUPAC name of 4-O-[8-[4-[5-[7-[4-[4-[5-[4-[7-[5-[4-[8-[(E)-5-hydroxy-4-oxopent-2-enoyl]oxyoctoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]phenyl]-2-pyridinyl]phenyl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate (CID 153309679) is 4-O-[8-[4-[5-[7-[4-[4-[5-[4-[7-[5-[4-[8-[(E)-5-hydroxy-4-oxopent-2-enoyl]oxyoctoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]phenyl]-2-pyridinyl]phenyl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate.

What is the SMILES notation for 4-O-[8-[4-[5-[7-[4-[4-[5-[4-[7-[5-[4-[8-[(E)-5-hydroxy-4-oxopent-2-enoyl]oxyoctoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]phenyl]-2-pyridinyl]phenyl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate?

The canonical SMILES for 4-O-[8-[4-[5-[7-[4-[4-[5-[4-[7-[5-[4-[8-[(E)-5-hydroxy-4-oxopent-2-enoyl]oxyoctoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]phenyl]-2-pyridinyl]phenyl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate is CCCC1(CCC)c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8c(c7)C(CCC)(CCC)c7cc(-c9ccc(-c%10ccc(OCCCCCCCCOC(=O)/C=C/C(=O)CO)cc%10)s9)ccc7-8)cc6)cn5)cc4)cc3)ccc2-c2ccc(-c3ccc(-c4ccc(OCCCCCCCCOC(=O)/C=C/C(=O)OC)cc4)s3)cc21.

What is the InChIKey of 4-O-[8-[4-[5-[7-[4-[4-[5-[4-[7-[5-[4-[8-[(E)-5-hydroxy-4-oxopent-2-enoyl]oxyoctoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]phenyl]-2-pyridinyl]phenyl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate?

The InChIKey is UUKFQUIWNBTTRS-HXFJIQEISA-N. The full InChI is InChI=1S/C107H109NO10S2/c1-6-60-106(61-7-2)94-68-82(38-48-90(94)92-50-40-84(70-96(92)106)101-55-53-99(119-101)80-36-46-89(47-37-80)116-65-19-15-11-13-17-21-67-118-105(113)59-58-103(111)114-5)76-24-22-74(23-25-76)75-30-32-79(33-31-75)98-52-42-86(72-108-98)78-28-26-77(27-29-78)83-39-49-91-93-51-41-85(71-97(93)107(62-8-3,63-9-4)95(91)69-83)102-56-54-100(120-102)81-34-44-88(45-35-81)115-64-18-14-10-12-16-20-66-117-104(112)57-43-87(110)73-109/h22-59,68-72,109H,6-21,60-67,73H2,1-5H3/b57-43+,59-58+.

What are the key properties of 4-O-[8-[4-[5-[7-[4-[4-[5-[4-[7-[5-[4-[8-[(E)-5-hydroxy-4-oxopent-2-enoyl]oxyoctoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]phenyl]-2-pyridinyl]phenyl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate?

4-O-[8-[4-[5-[7-[4-[4-[5-[4-[7-[5-[4-[8-[(E)-5-hydroxy-4-oxopent-2-enoyl]oxyoctoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]phenyl]-2-pyridinyl]phenyl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 1633.18 g/mol, XLogP of 27.31, 42 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[8-[4-[5-[7-[4-[4-[5-[4-[7-[5-[4-[8-[(E)-5-hydroxy-4-oxopent-2-enoyl]oxyoctoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]phenyl]-2-pyridinyl]phenyl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 153309679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).