bis(4-[4-[7-[9,9-dioctyl-7-(4-undec-10-enoxyphenyl)fluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-diol

C195H256IrN2O4-2 — CID 153309711

About bis(4-[4-[7-[9,9-dioctyl-7-(4-undec-10-enoxyphenyl)fluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-diol

bis(4-[4-[7-[9,9-dioctyl-7-(4-undec-10-enoxyphenyl)fluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-diol (PubChem CID 153309711) has the molecular formula C195H256IrN2O4-2 and a molecular weight of 2884.42 g/mol. Its IUPAC name is bis(4-[4-[7-[9,9-dioctyl-7-(4-undec-10-enoxyphenyl)fluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-diol.

Molecular Properties

• Compound Name: bis(4-[4-[7-[9,9-dioctyl-7-(4-undec-10-enoxyphenyl)fluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-diol
• PubChem CID: 153309711
• Molecular Formula: C195H256IrN2O4-2
• Molecular Weight: 2884.42 g/mol
• Exact Mass: 2882.95
• IUPAC Name: bis(4-[4-[7-[9,9-dioctyl-7-(4-undec-10-enoxyphenyl)fluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-diol
• SMILES: C=CCCCCCCCCCOc1ccc(-c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(-c7ccnc(-c8[c-]cccc8)c7)cc6)ccc4-5)ccc2-3)cc1.C=CCCCCCCCCCOc1ccc(-c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(-c7ccnc(-c8[c-]cccc8)c7)cc6)ccc4-5)ccc2-3)cc1.CC(C)(C)C(O)CC(O)C(C)(C)C.[Ir]
• InChI: InChI=1S/2C92H116NO.C11H24O2.Ir/c2*1-6-11-16-21-26-27-28-33-41-66-94-81-54-48-74(49-55-81)77-51-57-83-85-59-53-79(70-89(85)92(87(83)68-77,63-39-31-24-19-14-9-4)64-40-32-25-20-15-10-5)78-52-58-84-82-56-50-76(72-44-46-73(47-45-72)80-60-65-93-90(71-80)75-42-35-34-36-43-75)67-86(82)91(88(84)69-78,61-37-29-22-17-12-7-2)62-38-30-23-18-13-8-3;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*6,34-36,42,44-60,65,67-71H,1,7-33,37-41,61-64,66H2,2-5H3;8-9,12-13H,7H2,1-6H3;/q2*-1
• InChIKey: AKHWKTMGAFTHJJ-UHFFFAOYSA-N
• XLogP: 59.06
• TPSA: 84.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 90
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2884.42
LogP ≤ 5	59.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[4-[7-[9,9-dioctyl-7-(4-undec-10-enoxyphenyl)fluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-diol?

The IUPAC name of bis(4-[4-[7-[9,9-dioctyl-7-(4-undec-10-enoxyphenyl)fluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-diol (CID 153309711) is bis(4-[4-[7-[9,9-dioctyl-7-(4-undec-10-enoxyphenyl)fluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-diol.

What is the SMILES notation for bis(4-[4-[7-[9,9-dioctyl-7-(4-undec-10-enoxyphenyl)fluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-diol?

The canonical SMILES for bis(4-[4-[7-[9,9-dioctyl-7-(4-undec-10-enoxyphenyl)fluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-diol is C=CCCCCCCCCCOc1ccc(-c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(-c7ccnc(-c8[c-]cccc8)c7)cc6)ccc4-5)ccc2-3)cc1.C=CCCCCCCCCCOc1ccc(-c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(-c7ccnc(-c8[c-]cccc8)c7)cc6)ccc4-5)ccc2-3)cc1.CC(C)(C)C(O)CC(O)C(C)(C)C.[Ir].

What is the InChIKey of bis(4-[4-[7-[9,9-dioctyl-7-(4-undec-10-enoxyphenyl)fluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-diol?

The InChIKey is AKHWKTMGAFTHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C92H116NO.C11H24O2.Ir/c2*1-6-11-16-21-26-27-28-33-41-66-94-81-54-48-74(49-55-81)77-51-57-83-85-59-53-79(70-89(85)92(87(83)68-77,63-39-31-24-19-14-9-4)64-40-32-25-20-15-10-5)78-52-58-84-82-56-50-76(72-44-46-73(47-45-72)80-60-65-93-90(71-80)75-42-35-34-36-43-75)67-86(82)91(88(84)69-78,61-37-29-22-17-12-7-2)62-38-30-23-18-13-8-3;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*6,34-36,42,44-60,65,67-71H,1,7-33,37-41,61-64,66H2,2-5H3;8-9,12-13H,7H2,1-6H3;/q2*-1;;.

What are the key properties of bis(4-[4-[7-[9,9-dioctyl-7-(4-undec-10-enoxyphenyl)fluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-diol?

bis(4-[4-[7-[9,9-dioctyl-7-(4-undec-10-enoxyphenyl)fluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-diol has a molecular weight of 2884.42 g/mol, XLogP of 59.06, 90 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[4-[7-[9,9-dioctyl-7-(4-undec-10-enoxyphenyl)fluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-diol is sourced from PubChem (CID 153309711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).