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

About 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

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 (PubChem CID 172522717) has the molecular formula C47H43IrN3O-2 and a molecular weight of 858.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	172522717
Molecular Formula	C47H43IrN3O-2
Molecular Weight	858.10 g/mol
Exact Mass	858.30
IUPAC Name	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
SMILES	CC(C)(C)Cc1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1.Cc1ccc2ccc3c4cc[c-]c(-c5cc(CC(C)C)ccn5)c4oc3c2n1.[Ir]
InChI	InChI=1S/C25H21N2O.C22H22N.Ir/c1-15(2)13-17-11-12-26-22(14-17)21-6-4-5-19-20-10-9-18-8-7-16(3)27-23(18)25(20)28-24(19)21;1-22(2,3)16-17-9-11-18(12-10-17)20-13-14-23-21(15-20)19-7-5-4-6-8-19;/h4-5,7-12,14-15H,13H2,1-3H3;4-7,9-15H,16H2,1-3H3;/q2*-1;
InChIKey	JXFODJLCOWOTHU-UHFFFAOYSA-N
XLogP	12.31
TPSA	51.81 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.10
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)Cc1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1.Cc1ccc2ccc3c4cc[c-]c(-c5cc(CC(C)C)ccn5)c4oc3c2n1.[Ir].

What is the InChIKey of 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?

The InChIKey is JXFODJLCOWOTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2O.C22H22N.Ir/c1-15(2)13-17-11-12-26-22(14-17)21-6-4-5-19-20-10-9-18-8-7-16(3)27-23(18)25(20)28-24(19)21;1-22(2,3)16-17-9-11-18(12-10-17)20-13-14-23-21(15-20)19-7-5-4-6-8-19;/h4-5,7-12,14-15H,13H2,1-3H3;4-7,9-15H,16H2,1-3H3;/q2*-1;.

What are the key properties of 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?

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 has a molecular weight of 858.10 g/mol, XLogP of 12.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 172522717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).