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]benzene-5-id-1-yl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate;platinum;pyridine-2-carboxylic acid

C113H113N2O12PtS2- — CID 153309678

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]benzene-5-id-1-yl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate;platinum;pyridine-2-carboxylic acid

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]benzene-5-id-1-yl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate;platinum;pyridine-2-carboxylic acid (PubChem CID 153309678) has the molecular formula C113H113N2O12PtS2- and a molecular weight of 1950.36 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]benzene-5-id-1-yl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate;platinum;pyridine-2-carboxylic acid.

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]benzene-5-id-1-yl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate;platinum;pyridine-2-carboxylic acid
• PubChem CID: 153309678
• Molecular Formula: C113H113N2O12PtS2-
• Molecular Weight: 1950.36 g/mol
• Exact Mass: 1948.74
• 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]benzene-5-id-1-yl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate;platinum;pyridine-2-carboxylic acid
• SMILES: CCCC1(CCC)c2cc(-c3ccc(-c4c[c-]c(-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.O=C(O)c1ccccn1.[Pt]
• InChI: InChI=1S/C107H108NO10S2.C6H5NO2.Pt/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;8-6(9)5-3-1-2-4-7-5;/h22-32,34-59,68-72,109H,6-21,60-67,73H2,1-5H3;1-4H,(H,8,9);/q-1;;/b57-43+,59-58+
• InChIKey: PEVKUBDBPHOADO-HHMLFVQXSA-N
• XLogP: 27.89
• TPSA: 197.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 43
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1950.36
LogP ≤ 5	27.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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]benzene-5-id-1-yl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate;platinum;pyridine-2-carboxylic acid?

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]benzene-5-id-1-yl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate;platinum;pyridine-2-carboxylic acid (CID 153309678) 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]benzene-5-id-1-yl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate;platinum;pyridine-2-carboxylic acid.

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]benzene-5-id-1-yl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate;platinum;pyridine-2-carboxylic acid?

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]benzene-5-id-1-yl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate;platinum;pyridine-2-carboxylic acid is CCCC1(CCC)c2cc(-c3ccc(-c4c[c-]c(-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.O=C(O)c1ccccn1.[Pt].

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]benzene-5-id-1-yl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate;platinum;pyridine-2-carboxylic acid?

The InChIKey is PEVKUBDBPHOADO-HHMLFVQXSA-N. The full InChI is InChI=1S/C107H108NO10S2.C6H5NO2.Pt/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;8-6(9)5-3-1-2-4-7-5;/h22-32,34-59,68-72,109H,6-21,60-67,73H2,1-5H3;1-4H,(H,8,9);/q-1;;/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]benzene-5-id-1-yl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate;platinum;pyridine-2-carboxylic acid?

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]benzene-5-id-1-yl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate;platinum;pyridine-2-carboxylic acid has a molecular weight of 1950.36 g/mol, XLogP of 27.89, 43 rotatable bonds, 2 hydrogen bond donors, and 15 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]benzene-5-id-1-yl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate;platinum;pyridine-2-carboxylic acid is sourced from PubChem (CID 153309678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).