bis(4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinoline);4-(9,9-dimethylfluoren-2-yl)benzo[f]isoquinolin-3-ium;bis(iridium);bis(2-phenylpyridine);2-phenylpyridin-1-ium

C117H88Ir2N6-2 — CID 157474102

IUPACbis(4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinoline);4-(9,9-dimethylfluoren-2-yl)benzo[f]isoquinolin-3-ium;bis(iridium);bis(2-phenylpyridine);2-phenylpyridin-1-ium
SMILESCC1(C)c2ccccc2-c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc21.CC1(C)c2ccccc2-c2ccc(-c3[nH+]ccc4c3ccc3ccccc34)cc21.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cccc[nH+]2)cc1
InChIInChI=1S/C28H21N.2C28H20N.C11H9N.2C11H8N.2Ir/c3*1-28(2)25-10-6-5-9-22(25)23-13-12-19(17-26(23)28)27-24-14-11-18-7-3-4-8-20(18)21(24)15-16-29-27;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h3-17H,1-2H3;2*3-11,13-17H,1-2H3;1-9H;2*1-6,8-9H;;/q;2*-1;;2*-1;;/p+2
InChIKeyGTQLJYIHPKOXLE-UHFFFAOYSA-P
MW1962.47 g/mol
LogP28.36
Rot. Bonds6

About bis(4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinoline);4-(9,9-dimethylfluoren-2-yl)benzo[f]isoquinolin-3-ium;bis(iridium);bis(2-phenylpyridine);2-phenylpyridin-1-ium

bis(4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinoline);4-(9,9-dimethylfluoren-2-yl)benzo[f]isoquinolin-3-ium;bis(iridium);bis(2-phenylpyridine);2-phenylpyridin-1-ium (PubChem CID 157474102) has the molecular formula C117H88Ir2N6-2 and a molecular weight of 1962.47 g/mol. Its IUPAC name is bis(4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinoline);4-(9,9-dimethylfluoren-2-yl)benzo[f]isoquinolin-3-ium;bis(iridium);bis(2-phenylpyridine);2-phenylpyridin-1-ium.

Molecular Properties

Compound Namebis(4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinoline);4-(9,9-dimethylfluoren-2-yl)benzo[f]isoquinolin-3-ium;bis(iridium);bis(2-phenylpyridine);2-phenylpyridin-1-ium
PubChem CID157474102
Molecular FormulaC117H88Ir2N6-2
Molecular Weight1962.47 g/mol
Exact Mass1962.63
IUPAC Namebis(4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinoline);4-(9,9-dimethylfluoren-2-yl)benzo[f]isoquinolin-3-ium;bis(iridium);bis(2-phenylpyridine);2-phenylpyridin-1-ium
SMILESCC1(C)c2ccccc2-c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc21.CC1(C)c2ccccc2-c2ccc(-c3[nH+]ccc4c3ccc3ccccc34)cc21.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cccc[nH+]2)cc1
InChIInChI=1S/C28H21N.2C28H20N.C11H9N.2C11H8N.2Ir/c3*1-28(2)25-10-6-5-9-22(25)23-13-12-19(17-26(23)28)27-24-14-11-18-7-3-4-8-20(18)21(24)15-16-29-27;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h3-17H,1-2H3;2*3-11,13-17H,1-2H3;1-9H;2*1-6,8-9H;;/q;2*-1;;2*-1;;/p+2
InChIKeyGTQLJYIHPKOXLE-UHFFFAOYSA-P
XLogP28.36
TPSA79.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001962.47
LogP ≤ 528.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(7-tert-butyl-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775812
1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775744
8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775809
5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium
CID 176775831
carbanylium;tris(iridium);1-(3-methylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;8-methyl-1-phenylnaphtho[2,1-f]isoquinoline;9-methyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(3-methylphenyl)naphtho[2,1-f]isoquinolin-2-ium;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);tris(2-phenylpyridine)
CID 159050367
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium
CID 176775894
1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775848
8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline
CID 162112410
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
CID 159558057
CID 159558057
2-(4-tert-butylbenzene-6-id-1-yl)pyridine;5-ethenyl-1-phenylisoquinolin-2-ium;4-hydroxy-3-methylpent-3-en-2-one;octakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-phenylbenzo[f]isoquinoline);tetrakis(2-phenylpyridine)
CID 157445421

Frequently Asked Questions

What is the IUPAC name of bis(4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinoline);4-(9,9-dimethylfluoren-2-yl)benzo[f]isoquinolin-3-ium;bis(iridium);bis(2-phenylpyridine);2-phenylpyridin-1-ium?
The IUPAC name of bis(4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinoline);4-(9,9-dimethylfluoren-2-yl)benzo[f]isoquinolin-3-ium;bis(iridium);bis(2-phenylpyridine);2-phenylpyridin-1-ium (CID 157474102) is bis(4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinoline);4-(9,9-dimethylfluoren-2-yl)benzo[f]isoquinolin-3-ium;bis(iridium);bis(2-phenylpyridine);2-phenylpyridin-1-ium.
What is the SMILES notation for bis(4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinoline);4-(9,9-dimethylfluoren-2-yl)benzo[f]isoquinolin-3-ium;bis(iridium);bis(2-phenylpyridine);2-phenylpyridin-1-ium?
The canonical SMILES for bis(4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinoline);4-(9,9-dimethylfluoren-2-yl)benzo[f]isoquinolin-3-ium;bis(iridium);bis(2-phenylpyridine);2-phenylpyridin-1-ium is CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc21.CC1(C)c2ccccc2-c2ccc(-c3[nH+]ccc4c3ccc3ccccc34)cc21.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cccc[nH+]2)cc1.
What is the InChIKey of bis(4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinoline);4-(9,9-dimethylfluoren-2-yl)benzo[f]isoquinolin-3-ium;bis(iridium);bis(2-phenylpyridine);2-phenylpyridin-1-ium?
The InChIKey is GTQLJYIHPKOXLE-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H21N.2C28H20N.C11H9N.2C11H8N.2Ir/c3*1-28(2)25-10-6-5-9-22(25)23-13-12-19(17-26(23)28)27-24-14-11-18-7-3-4-8-20(18)21(24)15-16-29-27;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h3-17H,1-2H3;2*3-11,13-17H,1-2H3;1-9H;2*1-6,8-9H;;/q;2*-1;;2*-1;;/p+2.
What are the key properties of bis(4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinoline);4-(9,9-dimethylfluoren-2-yl)benzo[f]isoquinolin-3-ium;bis(iridium);bis(2-phenylpyridine);2-phenylpyridin-1-ium?
bis(4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinoline);4-(9,9-dimethylfluoren-2-yl)benzo[f]isoquinolin-3-ium;bis(iridium);bis(2-phenylpyridine);2-phenylpyridin-1-ium has a molecular weight of 1962.47 g/mol, XLogP of 28.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinoline);4-(9,9-dimethylfluoren-2-yl)benzo[f]isoquinolin-3-ium;bis(iridium);bis(2-phenylpyridine);2-phenylpyridin-1-ium is sourced from PubChem (CID 157474102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).