2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline

C32H38IrNO2- — CID 170528260

IUPAC2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline
SMILESCCC1(CC)CCC2CCC(C)(C)C(O)=C2C1=O.Cc1ccc2cc(-c3[c-]cccc3)ncc2c1.[Ir]
InChIInChI=1S/C16H12N.C16H26O2.Ir/c1-12-7-8-14-10-16(17-11-15(14)9-12)13-5-3-2-4-6-13;1-5-16(6-2)10-8-11-7-9-15(3,4)13(17)12(11)14(16)18;/h2-5,7-11H,1H3;11,17H,5-10H2,1-4H3;/q-1;;
InChIKeyIMLNBYITTMCDJK-UHFFFAOYSA-N
MW660.88 g/mol
LogP8.41
Rot. Bonds3

About 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline

2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline (PubChem CID 170528260) has the molecular formula C32H38IrNO2- and a molecular weight of 660.88 g/mol. Its IUPAC name is 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline.

Molecular Properties

Compound Name2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline
PubChem CID170528260
Molecular FormulaC32H38IrNO2-
Molecular Weight660.88 g/mol
Exact Mass661.25
IUPAC Name2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline
SMILESCCC1(CC)CCC2CCC(C)(C)C(O)=C2C1=O.Cc1ccc2cc(-c3[c-]cccc3)ncc2c1.[Ir]
InChIInChI=1S/C16H12N.C16H26O2.Ir/c1-12-7-8-14-10-16(17-11-15(14)9-12)13-5-3-2-4-6-13;1-5-16(6-2)10-8-11-7-9-15(3,4)13(17)12(11)14(16)18;/h2-5,7-11H,1H3;11,17H,5-10H2,1-4H3;/q-1;;
InChIKeyIMLNBYITTMCDJK-UHFFFAOYSA-N
XLogP8.41
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.88
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium
CID 170528603
8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline
CID 170527379
iridium;7-methyl-3-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527816
2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
CID 170527770
iridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
CID 170527910
iridium;1-phenyl-4-propan-2-ylisoquinoline;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
CID 170527633
8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;1-phenyl-4-propan-2-ylisoquinoline
CID 170527226
(2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;6-methyl-3-phenylisoquinoline
CID 170527256
6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
CID 170528376
iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 155620539
2-[3-(4,4-dimethylcyclohexyl)benzene-6-id-1-yl]-4,5-dimethylpyridine;4-(2,4-dimethylphenyl)-5-methyl-2-phenylpyridine;platinum(2+)
CID 162771088
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-3-phenylisoquinoline
CID 170527703

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline?
The IUPAC name of 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline (CID 170528260) is 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline.
What is the SMILES notation for 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline?
The canonical SMILES for 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline is CCC1(CC)CCC2CCC(C)(C)C(O)=C2C1=O.Cc1ccc2cc(-c3[c-]cccc3)ncc2c1.[Ir].
What is the InChIKey of 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline?
The InChIKey is IMLNBYITTMCDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N.C16H26O2.Ir/c1-12-7-8-14-10-16(17-11-15(14)9-12)13-5-3-2-4-6-13;1-5-16(6-2)10-8-11-7-9-15(3,4)13(17)12(11)14(16)18;/h2-5,7-11H,1H3;11,17H,5-10H2,1-4H3;/q-1;;.
What are the key properties of 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline?
2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline has a molecular weight of 660.88 g/mol, XLogP of 8.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline is sourced from PubChem (CID 170528260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).