(Z)-4-hydroxy-4-[2-methyl-5-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]but-3-en-2-one;iridium;bis(2-pyridin-2-ylpyridine)

C90H110IrN4O2 — CID 59254103

IUPAC(Z)-4-hydroxy-4-[2-methyl-5-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]but-3-en-2-one;iridium;bis(2-pyridin-2-ylpyridine)
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc(C)c(/C(O)=C/C(C)=O)c5)ccc3-4)cc21.[Ir].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C70H94O2.2C10H8N2.Ir/c1-8-12-16-20-24-28-42-69(43-29-25-21-17-13-9-2)64-46-52(5)32-38-59(64)60-40-36-57(50-65(60)69)58-37-41-62-61-39-35-56(55-34-33-53(6)63(48-55)68(72)47-54(7)71)49-66(61)70(67(62)51-58,44-30-26-22-18-14-10-3)45-31-27-23-19-15-11-4;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h32-41,46-51,72H,8-31,42-45H2,1-7H3;2*1-8H;/b68-47-;;;
InChIKeyPOCOJFVUZBOCDL-SFEVTMGYSA-N
MW1472.11 g/mol
LogP25.95
Rot. Bonds34

About (Z)-4-hydroxy-4-[2-methyl-5-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]but-3-en-2-one;iridium;bis(2-pyridin-2-ylpyridine)

(Z)-4-hydroxy-4-[2-methyl-5-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]but-3-en-2-one;iridium;bis(2-pyridin-2-ylpyridine) (PubChem CID 59254103) has the molecular formula C90H110IrN4O2 and a molecular weight of 1472.11 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-[2-methyl-5-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]but-3-en-2-one;iridium;bis(2-pyridin-2-ylpyridine).

Molecular Properties

Compound Name(Z)-4-hydroxy-4-[2-methyl-5-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]but-3-en-2-one;iridium;bis(2-pyridin-2-ylpyridine)
PubChem CID59254103
Molecular FormulaC90H110IrN4O2
Molecular Weight1472.11 g/mol
Exact Mass1471.83
IUPAC Name(Z)-4-hydroxy-4-[2-methyl-5-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]but-3-en-2-one;iridium;bis(2-pyridin-2-ylpyridine)
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc(C)c(/C(O)=C/C(C)=O)c5)ccc3-4)cc21.[Ir].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C70H94O2.2C10H8N2.Ir/c1-8-12-16-20-24-28-42-69(43-29-25-21-17-13-9-2)64-46-52(5)32-38-59(64)60-40-36-57(50-65(60)69)58-37-41-62-61-39-35-56(55-34-33-53(6)63(48-55)68(72)47-54(7)71)49-66(61)70(67(62)51-58,44-30-26-22-18-14-10-3)45-31-27-23-19-15-11-4;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h32-41,46-51,72H,8-31,42-45H2,1-7H3;2*1-8H;/b68-47-;;;
InChIKeyPOCOJFVUZBOCDL-SFEVTMGYSA-N
XLogP25.95
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001472.11
LogP ≤ 525.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-hydroxy-4-[2-methyl-5-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]but-3-en-2-one;iridium;bis(2-pyridin-2-ylpyridine) with MolForge

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Related Compounds

Bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);1-pyridin-2-ylethenol
CID 157384144
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;4-hydroxypent-3-en-2-one;pentakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;platinum(2+)
CID 158881458
Dicopper;dioxidanium;bis(2-(3-carboxyphenyl)terephthalate);bis(2-pyridin-2-ylpyridine);dihydrate
CID 168354197
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(9,9-dihexylfluoren-2-yl)-2-[4-(9,9-dihexylfluoren-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
CID 57683594
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(9,9-diethylfluoren-2-yl)-2-[4-(9,9-diethylfluoren-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
CID 57683596
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[9,9-diethyl-7-[(E)-2-phenylethenyl]fluoren-2-yl]-2-[4-[9,9-diethyl-7-[(E)-2-phenylethenyl]fluoren-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
CID 57683600
4-(7-Butyl-9,9-diethylfluoren-2-yl)-2-[4-(7-butyl-9,9-diethylfluoren-2-yl)-2-pyridinyl]pyridine;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
CID 57683607
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(9,9-diethyl-7-phenylfluoren-2-yl)-2-[4-(9,9-diethyl-7-phenylfluoren-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
CID 57683613
bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxy-4-[4-[7-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenyl]but-3-en-2-one;bis(iridium)
CID 58636167
(Z)-4-hydroxy-4-[4-[7-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenyl]but-3-en-2-one;bis(iridium);bis(2-(3H-thiophen-3-id-2-yl)pyridine)
CID 58636169
(Z)-4-(4-but-2-en-2-ylphenyl)-4-hydroxybut-3-en-2-one;iridium;bis(2-phenylpyridine)
CID 58904123
(Z)-4-hydroxy-4-[2-methyl-5-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]but-3-en-2-one;iridium;bis(2-phenylpyridine)
CID 58904132

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-4-[2-methyl-5-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]but-3-en-2-one;iridium;bis(2-pyridin-2-ylpyridine)?
The IUPAC name of (Z)-4-hydroxy-4-[2-methyl-5-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]but-3-en-2-one;iridium;bis(2-pyridin-2-ylpyridine) (CID 59254103) is (Z)-4-hydroxy-4-[2-methyl-5-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]but-3-en-2-one;iridium;bis(2-pyridin-2-ylpyridine).
What is the SMILES notation for (Z)-4-hydroxy-4-[2-methyl-5-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]but-3-en-2-one;iridium;bis(2-pyridin-2-ylpyridine)?
The canonical SMILES for (Z)-4-hydroxy-4-[2-methyl-5-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]but-3-en-2-one;iridium;bis(2-pyridin-2-ylpyridine) is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc(C)c(/C(O)=C/C(C)=O)c5)ccc3-4)cc21.[Ir].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of (Z)-4-hydroxy-4-[2-methyl-5-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]but-3-en-2-one;iridium;bis(2-pyridin-2-ylpyridine)?
The InChIKey is POCOJFVUZBOCDL-SFEVTMGYSA-N. The full InChI is InChI=1S/C70H94O2.2C10H8N2.Ir/c1-8-12-16-20-24-28-42-69(43-29-25-21-17-13-9-2)64-46-52(5)32-38-59(64)60-40-36-57(50-65(60)69)58-37-41-62-61-39-35-56(55-34-33-53(6)63(48-55)68(72)47-54(7)71)49-66(61)70(67(62)51-58,44-30-26-22-18-14-10-3)45-31-27-23-19-15-11-4;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h32-41,46-51,72H,8-31,42-45H2,1-7H3;2*1-8H;/b68-47-;;;.
What are the key properties of (Z)-4-hydroxy-4-[2-methyl-5-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]but-3-en-2-one;iridium;bis(2-pyridin-2-ylpyridine)?
(Z)-4-hydroxy-4-[2-methyl-5-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]but-3-en-2-one;iridium;bis(2-pyridin-2-ylpyridine) has a molecular weight of 1472.11 g/mol, XLogP of 25.95, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-[2-methyl-5-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]but-3-en-2-one;iridium;bis(2-pyridin-2-ylpyridine) is sourced from PubChem (CID 59254103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).