10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine

C37H31IrN3O-2 — CID 172522714

IUPAC10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
SMILESCC(C)(C)Cc1ccnc(-c2[c-]ccc3c2oc2c4ccncc4ccc32)c1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C25H21N2O.C12H10N.Ir/c1-25(2,3)14-16-9-12-27-22(13-16)21-6-4-5-19-20-8-7-17-15-26-11-10-18(17)23(20)28-24(19)21;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-5,7-13,15H,14H2,1-3H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyPIXYOWSXXZDHEQ-UHFFFAOYSA-N
MW725.89 g/mol
LogP9.44
Rot. Bonds3

About 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine

10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine (PubChem CID 172522714) has the molecular formula C37H31IrN3O-2 and a molecular weight of 725.89 g/mol. Its IUPAC name is 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
PubChem CID172522714
Molecular FormulaC37H31IrN3O-2
Molecular Weight725.89 g/mol
Exact Mass726.21
IUPAC Name10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
SMILESCC(C)(C)Cc1ccnc(-c2[c-]ccc3c2oc2c4ccncc4ccc32)c1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C25H21N2O.C12H10N.Ir/c1-25(2,3)14-16-9-12-27-22(13-16)21-6-4-5-19-20-8-7-17-15-26-11-10-18(17)23(20)28-24(19)21;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-5,7-13,15H,14H2,1-3H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyPIXYOWSXXZDHEQ-UHFFFAOYSA-N
XLogP9.44
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.89
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168830093
10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine
CID 172522984
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-1-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
CID 172522725
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
CID 172522654
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 172522931
2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
CID 162708867
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 162454581
CID 165037475
CID 165037475
2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine
CID 168829787
4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-methyl-10-[4-(2-methylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]quinolin-9-ide
CID 172522717
8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2,6-dimethyl-4-pyridinyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 155611241
4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium
CID 172522904

Frequently Asked Questions

What is the IUPAC name of 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine?
The IUPAC name of 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine (CID 172522714) is 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine.
What is the SMILES notation for 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine?
The canonical SMILES for 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine is CC(C)(C)Cc1ccnc(-c2[c-]ccc3c2oc2c4ccncc4ccc32)c1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine?
The InChIKey is PIXYOWSXXZDHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2O.C12H10N.Ir/c1-25(2,3)14-16-9-12-27-22(13-16)21-6-4-5-19-20-8-7-17-15-26-11-10-18(17)23(20)28-24(19)21;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-5,7-13,15H,14H2,1-3H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine?
10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine has a molecular weight of 725.89 g/mol, XLogP of 9.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 172522714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).