4-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine;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

C184H236IrN2O3-2 — CID 153309696

IUPAC4-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine;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
SMILESC=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.CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc(-c6ccnc(-c7[c-]cccc7)c6)cc5)ccc3-4)cc21.[Ir]
InChIInChI=1S/C92H116NO.C81H96N.C11H24O2.Ir/c1-6-11-16-21-26-27-28-33-41-66-94-81-54-48-74(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;1-5-9-13-17-21-31-52-80(53-32-22-18-14-10-6-2)75-57-66(62-35-27-25-28-36-62)43-47-71(75)73-49-45-68(59-77(73)80)69-46-50-74-72-48-44-67(63-39-41-64(42-40-63)70-51-56-82-79(61-70)65-37-29-26-30-38-65)58-76(72)81(78(74)60-69,54-33-23-19-15-11-7-3)55-34-24-20-16-12-8-4;1-10(2,3)8(12)7-9(13)11(4,5)6;/h6,34-36,42,44-60,65,67-71H,1,7-33,37-41,61-64,66H2,2-5H3;25-30,35-37,39-51,56-61H,5-24,31-34,52-55H2,1-4H3;8-9,12-13H,7H2,1-6H3;/q2*-1;;
InChIKeyKUIRLPIDPNTAPQ-UHFFFAOYSA-N
MW2716.14 g/mol
LogP55.38
Rot. Bonds79

About 4-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine;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

4-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine;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 153309696) has the molecular formula C184H236IrN2O3-2 and a molecular weight of 2716.14 g/mol. Its IUPAC name is 4-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine;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 Name4-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine;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 CID153309696
Molecular FormulaC184H236IrN2O3-2
Molecular Weight2716.14 g/mol
Exact Mass2714.80
IUPAC Name4-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine;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
SMILESC=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.CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc(-c6ccnc(-c7[c-]cccc7)c6)cc5)ccc3-4)cc21.[Ir]
InChIInChI=1S/C92H116NO.C81H96N.C11H24O2.Ir/c1-6-11-16-21-26-27-28-33-41-66-94-81-54-48-74(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;1-5-9-13-17-21-31-52-80(53-32-22-18-14-10-6-2)75-57-66(62-35-27-25-28-36-62)43-47-71(75)73-49-45-68(59-77(73)80)69-46-50-74-72-48-44-67(63-39-41-64(42-40-63)70-51-56-82-79(61-70)65-37-29-26-30-38-65)58-76(72)81(78(74)60-69,54-33-23-19-15-11-7-3)55-34-24-20-16-12-8-4;1-10(2,3)8(12)7-9(13)11(4,5)6;/h6,34-36,42,44-60,65,67-71H,1,7-33,37-41,61-64,66H2,2-5H3;25-30,35-37,39-51,56-61H,5-24,31-34,52-55H2,1-4H3;8-9,12-13H,7H2,1-6H3;/q2*-1;;
InChIKeyKUIRLPIDPNTAPQ-UHFFFAOYSA-N
XLogP55.38
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds79
Heavy Atoms190
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002716.14
LogP ≤ 555.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 4-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine;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 with MolForge

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Related Compounds

2',7'-bis(2-methylbutoxy)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2',7'-bis(trifluoromethyl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2',7'-difluorospiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];tetrakis(iridium);2'-(2-methylbutyl)-7'-pentan-2-ylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]
CID 158071499
1-[3-[3,5-Bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-2-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorobenzene-6-id-1-yl]-5-(4-methoxyphenyl)isoquinoline;tris(iridium)
CID 160696562
Bis(2-[4-(9,9-dimethylfluoren-1-yl)-2-methoxybenzene-6-id-1-yl]-4-methoxypyridine);platinum(2+)
CID 57872668
[2-[4-(9,9-Dimethylfluoren-1-yl)-2-(hydroxymethyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;2-[4-(9,9-dimethylfluoren-1-yl)-2-methoxybenzene-6-id-1-yl]-4-methoxypyridine;platinum(2+)
CID 58401583
2-[3-(2',3'-Dimethyl-6',7'-dipentoxy-9,9'-spirobi[fluorene]-3-yl)benzene-6-id-1-yl]pyridine;iridium
CID 58658182
(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-one;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium
CID 59027609
(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-one;2-phenylpyridine;platinum
CID 59027625
[(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;bis(1-phenylisoquinoline)
CID 59027633
(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 59027637
[3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[7-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl] (Z)-3-hydroxybut-2-enoate;1-phenylisoquinoline;platinum
CID 59027648
[3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[(2Z)-2-[(Z)-5-(3,3-dimethylinden-1-yl)-2,3-dimethylidenepent-4-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]phenyl] (Z)-3-hydroxybut-2-enoate;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline
CID 59027657
(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-one;1-phenylisoquinoline;platinum
CID 59027667

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine;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 4-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine;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 153309696) is 4-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine;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 4-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine;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 4-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine;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.CC(C)(C)C(O)CC(O)C(C)(C)C.CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc(-c6ccnc(-c7[c-]cccc7)c6)cc5)ccc3-4)cc21.[Ir].
What is the InChIKey of 4-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine;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 KUIRLPIDPNTAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H116NO.C81H96N.C11H24O2.Ir/c1-6-11-16-21-26-27-28-33-41-66-94-81-54-48-74(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;1-5-9-13-17-21-31-52-80(53-32-22-18-14-10-6-2)75-57-66(62-35-27-25-28-36-62)43-47-71(75)73-49-45-68(59-77(73)80)69-46-50-74-72-48-44-67(63-39-41-64(42-40-63)70-51-56-82-79(61-70)65-37-29-26-30-38-65)58-76(72)81(78(74)60-69,54-33-23-19-15-11-7-3)55-34-24-20-16-12-8-4;1-10(2,3)8(12)7-9(13)11(4,5)6;/h6,34-36,42,44-60,65,67-71H,1,7-33,37-41,61-64,66H2,2-5H3;25-30,35-37,39-51,56-61H,5-24,31-34,52-55H2,1-4H3;8-9,12-13H,7H2,1-6H3;/q2*-1;;.
What are the key properties of 4-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine;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?
4-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine;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 2716.14 g/mol, XLogP of 55.38, 79 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine;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 153309696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).