iridium;2-phenyl-4-pyridin-3-ylpyridine;3-[3-(4-propan-2-ylphenyl)benzene-6-id-1-yl]-1,2-benzoxazole

C38H29IrN3O-2 — CID 153493051

IUPACiridium;2-phenyl-4-pyridin-3-ylpyridine;3-[3-(4-propan-2-ylphenyl)benzene-6-id-1-yl]-1,2-benzoxazole
SMILESCC(C)c1ccc(-c2cc[c-]c(-c3noc4ccccc34)c2)cc1.[Ir].[c-]1ccccc1-c1cc(-c2cccnc2)ccn1
InChIInChI=1S/C22H18NO.C16H11N2.Ir/c1-15(2)16-10-12-17(13-11-16)18-6-5-7-19(14-18)22-20-8-3-4-9-21(20)24-23-22;1-2-5-13(6-3-1)16-11-14(8-10-18-16)15-7-4-9-17-12-15;/h3-6,8-15H,1-2H3;1-5,7-12H;/q2*-1;
InChIKeyRULIBJBOTYPTNI-UHFFFAOYSA-N
MW735.89 g/mol
LogP9.69
Rot. Bonds5

About iridium;2-phenyl-4-pyridin-3-ylpyridine;3-[3-(4-propan-2-ylphenyl)benzene-6-id-1-yl]-1,2-benzoxazole

iridium;2-phenyl-4-pyridin-3-ylpyridine;3-[3-(4-propan-2-ylphenyl)benzene-6-id-1-yl]-1,2-benzoxazole (PubChem CID 153493051) has the molecular formula C38H29IrN3O-2 and a molecular weight of 735.89 g/mol. Its IUPAC name is iridium;2-phenyl-4-pyridin-3-ylpyridine;3-[3-(4-propan-2-ylphenyl)benzene-6-id-1-yl]-1,2-benzoxazole.

Molecular Properties

Compound Nameiridium;2-phenyl-4-pyridin-3-ylpyridine;3-[3-(4-propan-2-ylphenyl)benzene-6-id-1-yl]-1,2-benzoxazole
PubChem CID153493051
Molecular FormulaC38H29IrN3O-2
Molecular Weight735.89 g/mol
Exact Mass736.20
IUPAC Nameiridium;2-phenyl-4-pyridin-3-ylpyridine;3-[3-(4-propan-2-ylphenyl)benzene-6-id-1-yl]-1,2-benzoxazole
SMILESCC(C)c1ccc(-c2cc[c-]c(-c3noc4ccccc34)c2)cc1.[Ir].[c-]1ccccc1-c1cc(-c2cccnc2)ccn1
InChIInChI=1S/C22H18NO.C16H11N2.Ir/c1-15(2)16-10-12-17(13-11-16)18-6-5-7-19(14-18)22-20-8-3-4-9-21(20)24-23-22;1-2-5-13(6-3-1)16-11-14(8-10-18-16)15-7-4-9-17-12-15;/h3-6,8-15H,1-2H3;1-5,7-12H;/q2*-1;
InChIKeyRULIBJBOTYPTNI-UHFFFAOYSA-N
XLogP9.69
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.89
LogP ≤ 59.69
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

6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 141745660
3-{3-[4-(1,2-Benzisoxazol-3-yl)piperidyl]propyl}-2-methylindole
CID 13078389
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
3,5-Dimethyl-4-[1-(pyridin-2-ylmethyl)indol-6-yl]-1,2-oxazole
CID 168279632
4-(1-Benzylindol-6-yl)-3,5-dimethyl-1,2-oxazole
CID 156790239
US10745401, Example 84
CID 146641085
US10745401, Example 12
CID 146641328
US10745401, Example 15
CID 146343543
US10745401, Example 82
CID 146344651
US10745401, Example 87
CID 146641086
US10745401, Example 135
CID 146641506

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenyl-4-pyridin-3-ylpyridine;3-[3-(4-propan-2-ylphenyl)benzene-6-id-1-yl]-1,2-benzoxazole?
The IUPAC name of iridium;2-phenyl-4-pyridin-3-ylpyridine;3-[3-(4-propan-2-ylphenyl)benzene-6-id-1-yl]-1,2-benzoxazole (CID 153493051) is iridium;2-phenyl-4-pyridin-3-ylpyridine;3-[3-(4-propan-2-ylphenyl)benzene-6-id-1-yl]-1,2-benzoxazole.
What is the SMILES notation for iridium;2-phenyl-4-pyridin-3-ylpyridine;3-[3-(4-propan-2-ylphenyl)benzene-6-id-1-yl]-1,2-benzoxazole?
The canonical SMILES for iridium;2-phenyl-4-pyridin-3-ylpyridine;3-[3-(4-propan-2-ylphenyl)benzene-6-id-1-yl]-1,2-benzoxazole is CC(C)c1ccc(-c2cc[c-]c(-c3noc4ccccc34)c2)cc1.[Ir].[c-]1ccccc1-c1cc(-c2cccnc2)ccn1.
What is the InChIKey of iridium;2-phenyl-4-pyridin-3-ylpyridine;3-[3-(4-propan-2-ylphenyl)benzene-6-id-1-yl]-1,2-benzoxazole?
The InChIKey is RULIBJBOTYPTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18NO.C16H11N2.Ir/c1-15(2)16-10-12-17(13-11-16)18-6-5-7-19(14-18)22-20-8-3-4-9-21(20)24-23-22;1-2-5-13(6-3-1)16-11-14(8-10-18-16)15-7-4-9-17-12-15;/h3-6,8-15H,1-2H3;1-5,7-12H;/q2*-1;.
What are the key properties of iridium;2-phenyl-4-pyridin-3-ylpyridine;3-[3-(4-propan-2-ylphenyl)benzene-6-id-1-yl]-1,2-benzoxazole?
iridium;2-phenyl-4-pyridin-3-ylpyridine;3-[3-(4-propan-2-ylphenyl)benzene-6-id-1-yl]-1,2-benzoxazole has a molecular weight of 735.89 g/mol, XLogP of 9.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenyl-4-pyridin-3-ylpyridine;3-[3-(4-propan-2-ylphenyl)benzene-6-id-1-yl]-1,2-benzoxazole is sourced from PubChem (CID 153493051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).