2-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium;pyridine-2-carboxylic acid

C43H39IrN3O2-2 — CID 170514443

IUPAC2-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium;pyridine-2-carboxylic acid
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1[C@]2(c1ccccn1)c1cccc(-c2[c-]cccc2)n1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C37H34N2.C6H5NO2.Ir/c1-35(2,3)26-18-20-30-28(23-26)29-24-27(36(4,5)6)19-21-31(29)37(30,33-16-10-11-22-38-33)34-17-12-15-32(39-34)25-13-8-7-9-14-25;8-6(9)5-3-1-2-4-7-5;/h7-13,15-20,22-24H,1-6H3;1-4H,(H,8,9);/q-2;;/t37-;;/m0../s1
InChIKeyZYMRWSBJIDZBDE-SHRURHRBSA-N
MW822.02 g/mol
LogP9.48
Rot. Bonds4

About 2-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium;pyridine-2-carboxylic acid

2-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium;pyridine-2-carboxylic acid (PubChem CID 170514443) has the molecular formula C43H39IrN3O2-2 and a molecular weight of 822.02 g/mol. Its IUPAC name is 2-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium;pyridine-2-carboxylic acid
PubChem CID170514443
Molecular FormulaC43H39IrN3O2-2
Molecular Weight822.02 g/mol
Exact Mass822.27
IUPAC Name2-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium;pyridine-2-carboxylic acid
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1[C@]2(c1ccccn1)c1cccc(-c2[c-]cccc2)n1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C37H34N2.C6H5NO2.Ir/c1-35(2,3)26-18-20-30-28(23-26)29-24-27(36(4,5)6)19-21-31(29)37(30,33-16-10-11-22-38-33)34-17-12-15-32(39-34)25-13-8-7-9-14-25;8-6(9)5-3-1-2-4-7-5;/h7-13,15-20,22-24H,1-6H3;1-4H,(H,8,9);/q-2;;/t37-;;/m0../s1
InChIKeyZYMRWSBJIDZBDE-SHRURHRBSA-N
XLogP9.48
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.02
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

iridium;(9R)-9-phenyl-9-(6-phenyl-2-pyridinyl)indeno[2,1-b]pyridine;pyridine-2-carboxylic acid
CID 170514326
2-[(9S)-4,6-ditert-butyl-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium(3+);pyridine-2-carboxylic acid
CID 170514354
iridium;2-phenylpyridine;pyridine-2-carboxylic acid
CID 23568206
iridium;2-(phenyliminomethyl)phenol;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine
CID 170514343
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
2-(3-tert-butylbenzene-6-id-1-yl)-6-[9-[6-(3-tert-butylbenzene-6-id-1-yl)-2-pyridinyl]fluoren-9-yl]pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)-6-[9-[6-(3,4-dimethylbenzene-6-id-1-yl)-2-pyridinyl]fluoren-9-yl]pyridine;platinum;bis(platinum(2+));2-pyridin-2-yl-6-[9-(6-pyridin-2-yl-2-pyridinyl)fluoren-9-yl]pyridine
CID 158029976
4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426450
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426418
2-(3,6-ditert-butyl-10-phenyl-9-pyridin-2-yl-10H-anthracen-9-yl)-6-phenylpyridine
CID 170514449
2,6-di(butan-2-yl)-3-phenyl-4H-pyridin-4-ide;iridium;pyridine-2-carboxylic acid
CID 153483653
2-phenyl-3-phenylquinoxaline;platinum;pyridine-2-carboxylic acid
CID 58389309

Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 2-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium;pyridine-2-carboxylic acid (CID 170514443) is 2-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 2-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium;pyridine-2-carboxylic acid is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1[C@]2(c1ccccn1)c1cccc(-c2[c-]cccc2)n1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 2-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium;pyridine-2-carboxylic acid?
The InChIKey is ZYMRWSBJIDZBDE-SHRURHRBSA-N. The full InChI is InChI=1S/C37H34N2.C6H5NO2.Ir/c1-35(2,3)26-18-20-30-28(23-26)29-24-27(36(4,5)6)19-21-31(29)37(30,33-16-10-11-22-38-33)34-17-12-15-32(39-34)25-13-8-7-9-14-25;8-6(9)5-3-1-2-4-7-5;/h7-13,15-20,22-24H,1-6H3;1-4H,(H,8,9);/q-2;;/t37-;;/m0../s1.
What are the key properties of 2-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium;pyridine-2-carboxylic acid?
2-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium;pyridine-2-carboxylic acid has a molecular weight of 822.02 g/mol, XLogP of 9.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 170514443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).