(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)

C92H110IrN2O2-2 — CID 58904132

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-phenylpyridine)
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].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C70H94O2.2C11H8N.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*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h32-41,46-51,72H,8-31,42-45H2,1-7H3;2*1-6,8-9H;/q;2*-1;/b68-47-;;;
InChIKeySTSYHQAVCQDONL-SFEVTMGYSA-N
MW1468.12 g/mol
LogP26.76
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-phenylpyridine)

(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) (PubChem CID 58904132) has the molecular formula C92H110IrN2O2-2 and a molecular weight of 1468.12 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-phenylpyridine).

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-phenylpyridine)
PubChem CID58904132
Molecular FormulaC92H110IrN2O2-2
Molecular Weight1468.12 g/mol
Exact Mass1467.82
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-phenylpyridine)
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].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C70H94O2.2C11H8N.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*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h32-41,46-51,72H,8-31,42-45H2,1-7H3;2*1-6,8-9H;/q;2*-1;/b68-47-;;;
InChIKeySTSYHQAVCQDONL-SFEVTMGYSA-N
XLogP26.76
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001468.12
LogP ≤ 526.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}

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-phenylpyridine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1,4-Bis(9-hydroxyfluoren-9-yl)benzene. 3-picoline clathrate
CID 139176019
1,4-Bis(9-hydroxyfluoren-9-yl)benzene. 4-picoline clathrate
CID 139176020
1,4-Bis(9-hydroxyfluoren-9-yl)benzene. pyridine clathrate
CID 139176023
9-[3-[3-(9-Hydroxyfluoren-9-yl)naphthalen-2-yl]naphthalen-2-yl]fluoren-9-ol;bis(2-methylpyridine)
CID 168340887
9-[3-[3-(9-Hydroxyfluoren-9-yl)naphthalen-2-yl]naphthalen-2-yl]fluoren-9-ol;bis(3-methylpyridine)
CID 168340888
Bis(2,3-dimethylpyridine);9-[2-[10-[2-(9-hydroxyfluoren-9-yl)ethynyl]anthracen-9-yl]ethynyl]fluoren-9-ol
CID 168354308
Bis(2,3-dimethylpyridine);9-[2-[4-[2-(9-hydroxyfluoren-9-yl)ethynyl]phenyl]ethynyl]fluoren-9-ol
CID 168354310
Dioxomolybdenum;bis(9-pyridin-2-ylfluoren-9-ol)
CID 20665235
bis(2-(9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57573022
Iridium;2-phenylpyridine;9-pyridin-2-ylfluoren-9-ol
CID 57588820
3',6'-diphenylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57872497

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-phenylpyridine)?
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-phenylpyridine) (CID 58904132) 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-phenylpyridine).
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-phenylpyridine)?
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-phenylpyridine) 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].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
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-phenylpyridine)?
The InChIKey is STSYHQAVCQDONL-SFEVTMGYSA-N. The full InChI is InChI=1S/C70H94O2.2C11H8N.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*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h32-41,46-51,72H,8-31,42-45H2,1-7H3;2*1-6,8-9H;/q;2*-1;/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-phenylpyridine)?
(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) has a molecular weight of 1468.12 g/mol, XLogP of 26.76, 34 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenylpyridine) is sourced from PubChem (CID 58904132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).