iridium;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine

C41H27IrN3O-2 — CID 153493014

IUPACiridium;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine
SMILES[Ir].[c-]1ccc(-c2ccccc2)cc1-c1noc2ccc(-c3ccccc3)cc12.[c-]1ccccc1-c1cc(-c2cccnc2)ccn1
InChIInChI=1S/C25H16NO.C16H11N2.Ir/c1-3-8-18(9-4-1)20-12-7-13-22(16-20)25-23-17-21(14-15-24(23)27-26-25)19-10-5-2-6-11-19;1-2-5-13(6-3-1)16-11-14(8-10-18-16)15-7-4-9-17-12-15;/h1-12,14-17H;1-5,7-12H;/q2*-1;
InChIKeyMUYTUEFOIIAZIE-UHFFFAOYSA-N
MW769.90 g/mol
LogP10.24
Rot. Bonds5

About iridium;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine

iridium;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine (PubChem CID 153493014) has the molecular formula C41H27IrN3O-2 and a molecular weight of 769.90 g/mol. Its IUPAC name is iridium;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine.

Molecular Properties

Compound Nameiridium;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine
PubChem CID153493014
Molecular FormulaC41H27IrN3O-2
Molecular Weight769.90 g/mol
Exact Mass770.18
IUPAC Nameiridium;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine
SMILES[Ir].[c-]1ccc(-c2ccccc2)cc1-c1noc2ccc(-c3ccccc3)cc12.[c-]1ccccc1-c1cc(-c2cccnc2)ccn1
InChIInChI=1S/C25H16NO.C16H11N2.Ir/c1-3-8-18(9-4-1)20-12-7-13-22(16-20)25-23-17-21(14-15-24(23)27-26-25)19-10-5-2-6-11-19;1-2-5-13(6-3-1)16-11-14(8-10-18-16)15-7-4-9-17-12-15;/h1-12,14-17H;1-5,7-12H;/q2*-1;
InChIKeyMUYTUEFOIIAZIE-UHFFFAOYSA-N
XLogP10.24
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.90
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze iridium;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine with MolForge

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Related Compounds

6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 141745660
7-(4-Methyl-3-pyridinyl)-3-phenyl-1,2-benzoxazole
CID 71515497
3-(4-Fluorophenyl)-7-(4-methyl-3-pyridinyl)-1,2-benzoxazole
CID 71544317
US10745401, Example 82
CID 146344651
7-Benzyl-6-phenyl-5,4-e]isoindole
CID 54613108
US10745401, Example 24
CID 146343550
US10745401, Example 60
CID 146641502
US10745401, Example 13
CID 154623527
3-[(E)-2-pyridin-4-ylethenyl]-1,2-benzoxazole
CID 10398627
US20240190854, Example 69
CID 164915452
US20240190854, Example 63
CID 164915542
US20240190854, Example 111
CID 164915570

Frequently Asked Questions

What is the IUPAC name of iridium;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine?
The IUPAC name of iridium;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine (CID 153493014) is iridium;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine.
What is the SMILES notation for iridium;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine?
The canonical SMILES for iridium;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine is [Ir].[c-]1ccc(-c2ccccc2)cc1-c1noc2ccc(-c3ccccc3)cc12.[c-]1ccccc1-c1cc(-c2cccnc2)ccn1.
What is the InChIKey of iridium;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine?
The InChIKey is MUYTUEFOIIAZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16NO.C16H11N2.Ir/c1-3-8-18(9-4-1)20-12-7-13-22(16-20)25-23-17-21(14-15-24(23)27-26-25)19-10-5-2-6-11-19;1-2-5-13(6-3-1)16-11-14(8-10-18-16)15-7-4-9-17-12-15;/h1-12,14-17H;1-5,7-12H;/q2*-1;.
What are the key properties of iridium;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine?
iridium;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine has a molecular weight of 769.90 g/mol, XLogP of 10.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine is sourced from PubChem (CID 153493014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).