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

C25H24IrNO2- — CID 170528108

IUPAC8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-phenylquinoline
SMILESO=C1CCCC2CCCC(O)=C12.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C15H10N.C10H14O2.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;11-8-5-1-3-7-4-2-6-9(12)10(7)8;/h1-6,8-11H;7,11H,1-6H2;/q-1;;
InChIKeyNUXSGFAGMMYMKT-UHFFFAOYSA-N
MW562.69 g/mol
LogP6.05
Rot. Bonds1

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

8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-phenylquinoline (PubChem CID 170528108) has the molecular formula C25H24IrNO2- and a molecular weight of 562.69 g/mol. Its IUPAC name is 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-phenylquinoline.

Molecular Properties

Compound Name8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-phenylquinoline
PubChem CID170528108
Molecular FormulaC25H24IrNO2-
Molecular Weight562.69 g/mol
Exact Mass563.14
IUPAC Name8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-phenylquinoline
SMILESO=C1CCCC2CCCC(O)=C12.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C15H10N.C10H14O2.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;11-8-5-1-3-7-4-2-6-9(12)10(7)8;/h1-6,8-11H;7,11H,1-6H2;/q-1;;
InChIKeyNUXSGFAGMMYMKT-UHFFFAOYSA-N
XLogP6.05
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline
CID 170527410
carbanide;iridium;2-phenylquinoline;yttrium
CID 59824492
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline
CID 170527562
carbanide;2-phenylquinoline;platinum
CID 21044184
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium
CID 170527246
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole
CID 170528032
butan-2-ol;iridium;2-phenylquinoline
CID 155610243
8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline
CID 170527379
iridium;pent-2-ene-2,4-diol;2-phenylquinoline
CID 146899847
(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline
CID 155627723
1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline
CID 164783134
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

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-phenylquinoline?
The IUPAC name of 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-phenylquinoline (CID 170528108) is 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-phenylquinoline.
What is the SMILES notation for 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-phenylquinoline?
The canonical SMILES for 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-phenylquinoline is O=C1CCCC2CCCC(O)=C12.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.
What is the InChIKey of 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-phenylquinoline?
The InChIKey is NUXSGFAGMMYMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C10H14O2.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;11-8-5-1-3-7-4-2-6-9(12)10(7)8;/h1-6,8-11H;7,11H,1-6H2;/q-1;;.
What are the key properties of 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-phenylquinoline?
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-phenylquinoline has a molecular weight of 562.69 g/mol, XLogP of 6.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 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-phenylquinoline is sourced from PubChem (CID 170528108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).