bis(10-[4-[5-[7-[4-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]phenyl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]phenyl]decyl 2-methylprop-2-enoate);iridium;pyridine-2-carboxylic acid

C146H165F4IrN3O6S2-2 — CID 153309738

About bis(10-[4-[5-[7-[4-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]phenyl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]phenyl]decyl 2-methylprop-2-enoate);iridium;pyridine-2-carboxylic acid

bis(10-[4-[5-[7-[4-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]phenyl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]phenyl]decyl 2-methylprop-2-enoate);iridium;pyridine-2-carboxylic acid (PubChem CID 153309738) has the molecular formula C146H165F4IrN3O6S2-2 and a molecular weight of 2390.28 g/mol. Its IUPAC name is bis(10-[4-[5-[7-[4-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]phenyl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]phenyl]decyl 2-methylprop-2-enoate);iridium;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(10-[4-[5-[7-[4-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]phenyl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]phenyl]decyl 2-methylprop-2-enoate);iridium;pyridine-2-carboxylic acid
• PubChem CID: 153309738
• Molecular Formula: C146H165F4IrN3O6S2-2
• Molecular Weight: 2390.28 g/mol
• Exact Mass: 2389.17
• IUPAC Name: bis(10-[4-[5-[7-[4-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]phenyl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]phenyl]decyl 2-methylprop-2-enoate);iridium;pyridine-2-carboxylic acid
• SMILES: C=C(C)C(=O)OCCCCCCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc(-c6ccnc(-c7[c-]ccc(F)c7F)c6)cc5)ccc3-4)s2)cc1.C=C(C)C(=O)OCCCCCCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc(-c6ccnc(-c7[c-]ccc(F)c7F)c6)cc5)ccc3-4)s2)cc1.O=C(O)c1ccccn1.[Ir]
• InChI: InChI=1S/2C70H80F2NO2S.C6H5NO2.Ir/c2*1-5-7-9-11-18-22-44-70(45-23-19-12-10-8-6-2)62-48-56(53-33-35-54(36-34-53)57-43-46-73-65(50-57)61-27-25-28-64(71)68(61)72)37-39-59(62)60-40-38-58(49-63(60)70)67-42-41-66(76-67)55-31-29-52(30-32-55)26-21-17-15-13-14-16-20-24-47-75-69(74)51(3)4;8-6(9)5-3-1-2-4-7-5;/h2*25,28-43,46,48-50H,3,5-24,26,44-45,47H2,1-2,4H3;1-4H,(H,8,9);/q2*-1
• InChIKey: YRXFCZNVPPZMHP-UHFFFAOYSA-N
• XLogP: 42.99
• TPSA: 128.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 63
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2390.28
LogP ≤ 5	42.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 bis(10-[4-[5-[7-[4-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]phenyl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]phenyl]decyl 2-methylprop-2-enoate);iridium;pyridine-2-carboxylic acid?

The IUPAC name of bis(10-[4-[5-[7-[4-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]phenyl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]phenyl]decyl 2-methylprop-2-enoate);iridium;pyridine-2-carboxylic acid (CID 153309738) is bis(10-[4-[5-[7-[4-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]phenyl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]phenyl]decyl 2-methylprop-2-enoate);iridium;pyridine-2-carboxylic acid.

What is the SMILES notation for bis(10-[4-[5-[7-[4-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]phenyl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]phenyl]decyl 2-methylprop-2-enoate);iridium;pyridine-2-carboxylic acid?

The canonical SMILES for bis(10-[4-[5-[7-[4-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]phenyl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]phenyl]decyl 2-methylprop-2-enoate);iridium;pyridine-2-carboxylic acid is C=C(C)C(=O)OCCCCCCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc(-c6ccnc(-c7[c-]ccc(F)c7F)c6)cc5)ccc3-4)s2)cc1.C=C(C)C(=O)OCCCCCCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc(-c6ccnc(-c7[c-]ccc(F)c7F)c6)cc5)ccc3-4)s2)cc1.O=C(O)c1ccccn1.[Ir].

What is the InChIKey of bis(10-[4-[5-[7-[4-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]phenyl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]phenyl]decyl 2-methylprop-2-enoate);iridium;pyridine-2-carboxylic acid?

The InChIKey is YRXFCZNVPPZMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C70H80F2NO2S.C6H5NO2.Ir/c2*1-5-7-9-11-18-22-44-70(45-23-19-12-10-8-6-2)62-48-56(53-33-35-54(36-34-53)57-43-46-73-65(50-57)61-27-25-28-64(71)68(61)72)37-39-59(62)60-40-38-58(49-63(60)70)67-42-41-66(76-67)55-31-29-52(30-32-55)26-21-17-15-13-14-16-20-24-47-75-69(74)51(3)4;8-6(9)5-3-1-2-4-7-5;/h2*25,28-43,46,48-50H,3,5-24,26,44-45,47H2,1-2,4H3;1-4H,(H,8,9);/q2*-1;;.

What are the key properties of bis(10-[4-[5-[7-[4-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]phenyl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]phenyl]decyl 2-methylprop-2-enoate);iridium;pyridine-2-carboxylic acid?

bis(10-[4-[5-[7-[4-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]phenyl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]phenyl]decyl 2-methylprop-2-enoate);iridium;pyridine-2-carboxylic acid has a molecular weight of 2390.28 g/mol, XLogP of 42.99, 63 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(10-[4-[5-[7-[4-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]phenyl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]phenyl]decyl 2-methylprop-2-enoate);iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 153309738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).