1-[1-(3-butylbenzene-6-id-1-yl)-6-ethyl-11,11-dimethylfluoreno[2,1-f]isoquinolin-9-yl]ethanone;(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylpyridine

C52H50IrN2O3-2 — CID 171734711

IUPAC1-[1-(3-butylbenzene-6-id-1-yl)-6-ethyl-11,11-dimethylfluoreno[2,1-f]isoquinolin-9-yl]ethanone;(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylpyridine
SMILESCC(=O)/C=C(/C)O.CCCCc1cc[c-]c(-c2nccc3c2ccc2c4c(c(CC)cc23)-c2ccc(C(C)=O)cc2C4(C)C)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H34NO.C11H8N.C5H8O2.Ir/c1-6-8-10-23-11-9-12-26(19-23)35-29-16-15-28-31(27(29)17-18-37-35)20-24(7-2)33-30-14-13-25(22(3)38)21-32(30)36(4,5)34(28)33;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;/h9,11,13-21H,6-8,10H2,1-5H3;1-6,8-9H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyILQRPXFABLICIV-DVACKJPTSA-N
MW943.20 g/mol
LogP12.85
Rot. Bonds8

About 1-[1-(3-butylbenzene-6-id-1-yl)-6-ethyl-11,11-dimethylfluoreno[2,1-f]isoquinolin-9-yl]ethanone;(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylpyridine

1-[1-(3-butylbenzene-6-id-1-yl)-6-ethyl-11,11-dimethylfluoreno[2,1-f]isoquinolin-9-yl]ethanone;(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylpyridine (PubChem CID 171734711) has the molecular formula C52H50IrN2O3-2 and a molecular weight of 943.20 g/mol. Its IUPAC name is 1-[1-(3-butylbenzene-6-id-1-yl)-6-ethyl-11,11-dimethylfluoreno[2,1-f]isoquinolin-9-yl]ethanone;(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylpyridine.

Molecular Properties

Compound Name1-[1-(3-butylbenzene-6-id-1-yl)-6-ethyl-11,11-dimethylfluoreno[2,1-f]isoquinolin-9-yl]ethanone;(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylpyridine
PubChem CID171734711
Molecular FormulaC52H50IrN2O3-2
Molecular Weight943.20 g/mol
Exact Mass943.35
IUPAC Name1-[1-(3-butylbenzene-6-id-1-yl)-6-ethyl-11,11-dimethylfluoreno[2,1-f]isoquinolin-9-yl]ethanone;(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylpyridine
SMILESCC(=O)/C=C(/C)O.CCCCc1cc[c-]c(-c2nccc3c2ccc2c4c(c(CC)cc23)-c2ccc(C(C)=O)cc2C4(C)C)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H34NO.C11H8N.C5H8O2.Ir/c1-6-8-10-23-11-9-12-26(19-23)35-29-16-15-28-31(27(29)17-18-37-35)20-24(7-2)33-30-14-13-25(22(3)38)21-32(30)36(4,5)34(28)33;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;/h9,11,13-21H,6-8,10H2,1-5H3;1-6,8-9H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyILQRPXFABLICIV-DVACKJPTSA-N
XLogP12.85
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.20
LogP ≤ 512.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[1-(3-butylbenzene-6-id-1-yl)-6-ethyl-11,11-dimethylfluoreno[2,1-f]isoquinolin-9-yl]ethanone;(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylpyridine with MolForge

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Related Compounds

(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
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
1-(7-tert-butyl-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775812
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
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
1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775744
CID 159114104
CID 159114104
CID 163628998
CID 163628998
1-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine
CID 162087180

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-butylbenzene-6-id-1-yl)-6-ethyl-11,11-dimethylfluoreno[2,1-f]isoquinolin-9-yl]ethanone;(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylpyridine?
The IUPAC name of 1-[1-(3-butylbenzene-6-id-1-yl)-6-ethyl-11,11-dimethylfluoreno[2,1-f]isoquinolin-9-yl]ethanone;(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylpyridine (CID 171734711) is 1-[1-(3-butylbenzene-6-id-1-yl)-6-ethyl-11,11-dimethylfluoreno[2,1-f]isoquinolin-9-yl]ethanone;(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylpyridine.
What is the SMILES notation for 1-[1-(3-butylbenzene-6-id-1-yl)-6-ethyl-11,11-dimethylfluoreno[2,1-f]isoquinolin-9-yl]ethanone;(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylpyridine?
The canonical SMILES for 1-[1-(3-butylbenzene-6-id-1-yl)-6-ethyl-11,11-dimethylfluoreno[2,1-f]isoquinolin-9-yl]ethanone;(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylpyridine is CC(=O)/C=C(/C)O.CCCCc1cc[c-]c(-c2nccc3c2ccc2c4c(c(CC)cc23)-c2ccc(C(C)=O)cc2C4(C)C)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 1-[1-(3-butylbenzene-6-id-1-yl)-6-ethyl-11,11-dimethylfluoreno[2,1-f]isoquinolin-9-yl]ethanone;(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylpyridine?
The InChIKey is ILQRPXFABLICIV-DVACKJPTSA-N. The full InChI is InChI=1S/C36H34NO.C11H8N.C5H8O2.Ir/c1-6-8-10-23-11-9-12-26(19-23)35-29-16-15-28-31(27(29)17-18-37-35)20-24(7-2)33-30-14-13-25(22(3)38)21-32(30)36(4,5)34(28)33;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;/h9,11,13-21H,6-8,10H2,1-5H3;1-6,8-9H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of 1-[1-(3-butylbenzene-6-id-1-yl)-6-ethyl-11,11-dimethylfluoreno[2,1-f]isoquinolin-9-yl]ethanone;(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylpyridine?
1-[1-(3-butylbenzene-6-id-1-yl)-6-ethyl-11,11-dimethylfluoreno[2,1-f]isoquinolin-9-yl]ethanone;(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylpyridine has a molecular weight of 943.20 g/mol, XLogP of 12.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-butylbenzene-6-id-1-yl)-6-ethyl-11,11-dimethylfluoreno[2,1-f]isoquinolin-9-yl]ethanone;(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylpyridine is sourced from PubChem (CID 171734711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).