iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole

C36H22IrN2O-2 — CID 153493012

IUPACiridium;2-(2H-naphthalen-2-id-1-yl)pyridine;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole
SMILES[Ir].[c-]1cc2c(ccc3ccccc32)cc1-c1noc2ccccc12.[c-]1ccc2ccccc2c1-c1ccccn1
InChIInChI=1S/C21H12NO.C15H10N.Ir/c1-2-6-17-14(5-1)9-10-15-13-16(11-12-18(15)17)21-19-7-3-4-8-20(19)23-22-21;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;/h1-10,12-13H;1-8,10-11H;/q2*-1;
InChIKeyNAQNHHDYKNEOFE-UHFFFAOYSA-N
MW690.80 g/mol
LogP9.30
Rot. Bonds2

About iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole

iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole (PubChem CID 153493012) has the molecular formula C36H22IrN2O-2 and a molecular weight of 690.80 g/mol. Its IUPAC name is iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole.

Molecular Properties

Compound Nameiridium;2-(2H-naphthalen-2-id-1-yl)pyridine;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole
PubChem CID153493012
Molecular FormulaC36H22IrN2O-2
Molecular Weight690.80 g/mol
Exact Mass691.14
IUPAC Nameiridium;2-(2H-naphthalen-2-id-1-yl)pyridine;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole
SMILES[Ir].[c-]1cc2c(ccc3ccccc32)cc1-c1noc2ccccc12.[c-]1ccc2ccccc2c1-c1ccccn1
InChIInChI=1S/C21H12NO.C15H10N.Ir/c1-2-6-17-14(5-1)9-10-15-13-16(11-12-18(15)17)21-19-7-3-4-8-20(19)23-22-21;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;/h1-10,12-13H;1-8,10-11H;/q2*-1;
InChIKeyNAQNHHDYKNEOFE-UHFFFAOYSA-N
XLogP9.30
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.80
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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
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
3-Pyridin-3-yl-1,2-benzoxazole
CID 12217264
6-Fluoro-3-[3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propyl]-1,2-benzoxazole
CID 22068346
6-Fluoro-3-[2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazole
CID 22068433
1,2-Benzisoxazole, 6-fluoro-3-(4-pyridinyl)-
CID 22368566
6-Fluoro-3-[1-(4-indol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 46830411
6-Fluoro-3-[1-[4-(6-fluoroindol-1-yl)butyl]piperidin-4-yl]-1,2-benzoxazole
CID 46830415

Frequently Asked Questions

What is the IUPAC name of iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole?
The IUPAC name of iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole (CID 153493012) is iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole.
What is the SMILES notation for iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole?
The canonical SMILES for iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole is [Ir].[c-]1cc2c(ccc3ccccc32)cc1-c1noc2ccccc12.[c-]1ccc2ccccc2c1-c1ccccn1.
What is the InChIKey of iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole?
The InChIKey is NAQNHHDYKNEOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12NO.C15H10N.Ir/c1-2-6-17-14(5-1)9-10-15-13-16(11-12-18(15)17)21-19-7-3-4-8-20(19)23-22-21;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;/h1-10,12-13H;1-8,10-11H;/q2*-1;.
What are the key properties of iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole?
iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole has a molecular weight of 690.80 g/mol, XLogP of 9.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole is sourced from PubChem (CID 153493012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).