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

C26H26IrNO2- — CID 170527410

IUPAC8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline
SMILESCc1cc(-c2[c-]cccc2)nc2ccccc12.O=C1CCCC2CCCC(O)=C12.[Ir]
InChIInChI=1S/C16H12N.C10H14O2.Ir/c1-12-11-16(13-7-3-2-4-8-13)17-15-10-6-5-9-14(12)15;11-8-5-1-3-7-4-2-6-9(12)10(7)8;/h2-7,9-11H,1H3;7,11H,1-6H2;/q-1;;
InChIKeyFTKUGEGXBBKVQR-UHFFFAOYSA-N
MW576.72 g/mol
LogP6.36
Rot. Bonds1

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

8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline (PubChem CID 170527410) has the molecular formula C26H26IrNO2- and a molecular weight of 576.72 g/mol. Its IUPAC name is 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline.

Molecular Properties

Compound Name8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline
PubChem CID170527410
Molecular FormulaC26H26IrNO2-
Molecular Weight576.72 g/mol
Exact Mass577.16
IUPAC Name8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline
SMILESCc1cc(-c2[c-]cccc2)nc2ccccc12.O=C1CCCC2CCCC(O)=C12.[Ir]
InChIInChI=1S/C16H12N.C10H14O2.Ir/c1-12-11-16(13-7-3-2-4-8-13)17-15-10-6-5-9-14(12)15;11-8-5-1-3-7-4-2-6-9(12)10(7)8;/h2-7,9-11H,1H3;7,11H,1-6H2;/q-1;;
InChIKeyFTKUGEGXBBKVQR-UHFFFAOYSA-N
XLogP6.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 56.36
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;2-phenylquinoline
CID 170528108
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline
CID 170527562
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
iridium;4-methyl-2-phenylquinoline;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
CID 170527937
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole
CID 170528032
2-cyclohexyl-4-methylquinoline
CID 175925044
2-cyclododecyl-4-methylquinoline
CID 10566873
4-(4-methylquinolin-2-yl)cyclohexan-1-one
CID 162401724
8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline
CID 170527379
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
(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline
CID 164727800
iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166574327

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline?
The IUPAC name of 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline (CID 170527410) is 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline.
What is the SMILES notation for 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline?
The canonical SMILES for 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline is Cc1cc(-c2[c-]cccc2)nc2ccccc12.O=C1CCCC2CCCC(O)=C12.[Ir].
What is the InChIKey of 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline?
The InChIKey is FTKUGEGXBBKVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N.C10H14O2.Ir/c1-12-11-16(13-7-3-2-4-8-13)17-15-10-6-5-9-14(12)15;11-8-5-1-3-7-4-2-6-9(12)10(7)8;/h2-7,9-11H,1H3;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;4-methyl-2-phenylquinoline?
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline has a molecular weight of 576.72 g/mol, XLogP of 6.36, 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;4-methyl-2-phenylquinoline is sourced from PubChem (CID 170527410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).