8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole

C22H22IrN2O3 — CID 170528032

IUPAC8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole
SMILESO=C1CCCC2CCCC(O)=C12.[Ir].c1ccc(-c2nc3ccccc3o2)nc1
InChIInChI=1S/C12H8N2O.C10H14O2.Ir/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;11-8-5-1-3-7-4-2-6-9(12)10(7)8;/h1-8H;7,11H,1-6H2;
InChIKeyVLOFSAMNCSWFRM-UHFFFAOYSA-N
MW554.65 g/mol
LogP5.24
Rot. Bonds1

About 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole

8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole (PubChem CID 170528032) has the molecular formula C22H22IrN2O3 and a molecular weight of 554.65 g/mol. Its IUPAC name is 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole
PubChem CID170528032
Molecular FormulaC22H22IrN2O3
Molecular Weight554.65 g/mol
Exact Mass555.13
IUPAC Name8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole
SMILESO=C1CCCC2CCCC(O)=C12.[Ir].c1ccc(-c2nc3ccccc3o2)nc1
InChIInChI=1S/C12H8N2O.C10H14O2.Ir/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;11-8-5-1-3-7-4-2-6-9(12)10(7)8;/h1-8H;7,11H,1-6H2;
InChIKeyVLOFSAMNCSWFRM-UHFFFAOYSA-N
XLogP5.24
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;1-phenyl-2-pyridin-2-yl-3H-indol-3-ide
CID 170528505
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-phenylquinoline
CID 170528108
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline
CID 170527410
N-(2,6-dioxopiperidin-3-yl)-2-pyridin-2-yl-1,3-benzoxazole-5-carboxamide
CID 154810892
6-(1,3-benzoxazol-2-yl)pyridin-3-ol
CID 136776961
2-pyridin-2-yl-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
CID 58076965
5-methyl-2-pyridin-2-yl-1,3-benzoxazole
CID 12031006
2-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
CID 651855
2-pyridin-2-yl-1,3-benzoxazole-5-carbaldehyde
CID 82158867
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline
CID 170527562
5-phenyl-2-pyridin-2-yl-1,3-benzoxazole
CID 132598032
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole?
The IUPAC name of 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole (CID 170528032) is 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole.
What is the SMILES notation for 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole?
The canonical SMILES for 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole is O=C1CCCC2CCCC(O)=C12.[Ir].c1ccc(-c2nc3ccccc3o2)nc1.
What is the InChIKey of 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole?
The InChIKey is VLOFSAMNCSWFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O.C10H14O2.Ir/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;11-8-5-1-3-7-4-2-6-9(12)10(7)8;/h1-8H;7,11H,1-6H2;.
What are the key properties of 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole?
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole has a molecular weight of 554.65 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole is sourced from PubChem (CID 170528032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).