bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)

C99H88IrN2O2-2 — CID 159758590

IUPACbis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
SMILESCC(=O)C=C(C)O.CCc1ccc2c(c1)C(C)(C)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc1-2.CCc1ccc2c(c1)C(C)(C)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc1-2.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/2C32H30.2C15H10N.C5H8O2.Ir/c2*1-6-20-11-14-24-26-16-13-22(19-30(26)32(4,5)28(24)17-20)21-12-15-25-23-9-7-8-10-27(23)31(2,3)29(25)18-21;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;/h2*7-19H,6H2,1-5H3;2*1-7,9-11H;3,6H,1-2H3;/q;;2*-1;;
InChIKeyAGJNZQIEYDIYPD-UHFFFAOYSA-N
MW1530.02 g/mol
LogP25.50
Rot. Bonds7

About bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)

bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline) (PubChem CID 159758590) has the molecular formula C99H88IrN2O2-2 and a molecular weight of 1530.02 g/mol. Its IUPAC name is bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline).

Molecular Properties

Compound Namebis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
PubChem CID159758590
Molecular FormulaC99H88IrN2O2-2
Molecular Weight1530.02 g/mol
Exact Mass1529.65
IUPAC Namebis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
SMILESCC(=O)C=C(C)O.CCc1ccc2c(c1)C(C)(C)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc1-2.CCc1ccc2c(c1)C(C)(C)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc1-2.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/2C32H30.2C15H10N.C5H8O2.Ir/c2*1-6-20-11-14-24-26-16-13-22(19-30(26)32(4,5)28(24)17-20)21-12-15-25-23-9-7-8-10-27(23)31(2,3)29(25)18-21;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;/h2*7-19H,6H2,1-5H3;2*1-7,9-11H;3,6H,1-2H3;/q;;2*-1;;
InChIKeyAGJNZQIEYDIYPD-UHFFFAOYSA-N
XLogP25.50
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001530.02
LogP ≤ 525.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;4-hydroxypent-3-en-2-one;bis(iridium);4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine
CID 159047004
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium
CID 58986776
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole
CID 161198840
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);5-methyl-2-phenylquinoline;2-phenyl-1H-naphthalen-1-ide;2-phenylpyridine
CID 160979873
(Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
CID 171734635
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline
CID 53488142
(Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline
CID 162506224
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;4-(2,4-dimethylphenyl)-2-phenylpyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-(3-methylphenyl)-2-phenylpyridine;4-(4-methylphenyl)-2-phenylpyridine
CID 160614248
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 162471382
CID 59865379
CID 59865379

Frequently Asked Questions

What is the IUPAC name of bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)?
The IUPAC name of bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline) (CID 159758590) is bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline).
What is the SMILES notation for bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)?
The canonical SMILES for bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline) is CC(=O)C=C(C)O.CCc1ccc2c(c1)C(C)(C)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc1-2.CCc1ccc2c(c1)C(C)(C)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc1-2.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)?
The InChIKey is AGJNZQIEYDIYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H30.2C15H10N.C5H8O2.Ir/c2*1-6-20-11-14-24-26-16-13-22(19-30(26)32(4,5)28(24)17-20)21-12-15-25-23-9-7-8-10-27(23)31(2,3)29(25)18-21;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;/h2*7-19H,6H2,1-5H3;2*1-7,9-11H;3,6H,1-2H3;/q;;2*-1;;.
What are the key properties of bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)?
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline) has a molecular weight of 1530.02 g/mol, XLogP of 25.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline) is sourced from PubChem (CID 159758590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).