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

C58H48Ir2N3O2-3 — CID 159047004

IUPAC1-(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
SMILESCC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H18N.C18H14N.C11H8N.C5H8O2.2Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h3-10,12-15H,1-2H3;2-10,12-13H,1H3;1-6,8-9H;3,6H,1-2H3;;/q3*-1;;;
InChIKeyWXPRDMJYCIBVNB-UHFFFAOYSA-N
MW1203.47 g/mol
LogP14.11
Rot. Bonds5

About 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

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 (PubChem CID 159047004) has the molecular formula C58H48Ir2N3O2-3 and a molecular weight of 1203.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID159047004
Molecular FormulaC58H48Ir2N3O2-3
Molecular Weight1203.47 g/mol
Exact Mass1204.30
IUPAC Name1-(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
SMILESCC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H18N.C18H14N.C11H8N.C5H8O2.2Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h3-10,12-15H,1-2H3;2-10,12-13H,1H3;1-6,8-9H;3,6H,1-2H3;;/q3*-1;;;
InChIKeyWXPRDMJYCIBVNB-UHFFFAOYSA-N
XLogP14.11
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001203.47
LogP ≤ 514.11
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'}

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Related Compounds

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
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590
2-(3,4-dimethylbenzene-2-id-1-yl)-4-phenylquinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
CID 158512830
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
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
4-hydroxypent-3-en-2-one;pentakis(iridium);tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;tris(4-methyl-5-phenyl-2-phenylpyridine)
CID 159227888
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid
CID 159306833
(9,9-dimethyl-7-quinolin-2-yl-6H-fluoren-6-id-2-yl)-trimethylsilane;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);bis(4-methyl-1-phenylisoquinoline);bis(1-phenylisoquinoline);bis(2-(phenylmethyl)pyridine);tetrakis(2-phenylpyridine)
CID 160870176
4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)
CID 161433319
4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;6-fluoro-7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);bis(2-phenylpyridine);platinum(2+)
CID 159482828
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
CID 161317382
CID 161317382

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 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?
The InChIKey is WXPRDMJYCIBVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N.C18H14N.C11H8N.C5H8O2.2Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h3-10,12-15H,1-2H3;2-10,12-13H,1H3;1-6,8-9H;3,6H,1-2H3;;/q3*-1;;;.
What are the key properties of 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?
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 has a molecular weight of 1203.47 g/mol, XLogP of 14.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159047004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).