bis(1-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ide);1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-ide;iridium

C45H69IrN3-6 — CID 5252280

IUPACbis(1-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ide);1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-ide;iridium
SMILES[CH-]1CCCCC1C1[N-]CCC2CCCCC21.[CH-]1CCCCC1C1[N-]CCC2CCCCC21.[Ir].c1ccc2c(c1)CC[N-]C2C1[CH-]CCCC1
InChIInChI=1S/2C15H25N.C15H19N.Ir/c3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h2*7,12-15H,1-6,8-11H2;4-7,9,13,15H,1-3,8,10-11H2;/q3*-2;
InChIKeyXPPILQBPCQBFAF-UHFFFAOYSA-N
MW844.28 g/mol
LogP12.72
Rot. Bonds3

About bis(1-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ide);1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-ide;iridium

bis(1-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ide);1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-ide;iridium (PubChem CID 5252280) has the molecular formula C45H69IrN3-6 and a molecular weight of 844.28 g/mol. Its IUPAC name is bis(1-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ide);1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-ide;iridium.

Molecular Properties

Compound Namebis(1-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ide);1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-ide;iridium
PubChem CID5252280
Molecular FormulaC45H69IrN3-6
Molecular Weight844.28 g/mol
Exact Mass844.52
IUPAC Namebis(1-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ide);1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-ide;iridium
SMILES[CH-]1CCCCC1C1[N-]CCC2CCCCC21.[CH-]1CCCCC1C1[N-]CCC2CCCCC21.[Ir].c1ccc2c(c1)CC[N-]C2C1[CH-]CCCC1
InChIInChI=1S/2C15H25N.C15H19N.Ir/c3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h2*7,12-15H,1-6,8-11H2;4-7,9,13,15H,1-3,8,10-11H2;/q3*-2;
InChIKeyXPPILQBPCQBFAF-UHFFFAOYSA-N
XLogP12.72
TPSA42.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.28
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(1-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ide);1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-ide;iridium 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

2-iodotricyclo[9.4.0.03,8]pentadeca-1(15),11,13-triene
CID 139448646
(1S,2S)-2-cyclopentyl-1-propyl-1,2,3,4-tetrahydronaphthalene
CID 144704080
(1S)-1-cyclopentyl-2,3-dihydro-1H-indene
CID 134946753
2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3H-isoindol-1-one
CID 11849900
benzene;chloroosmium;2-cyclohexylpiperidin-1-ide
CID 11985645
sodium (1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ide
CID 44632798
1-tert-butyl-3,4-dihydro-1H-isoquinolin-2-ide;yttrium
CID 59041499
1-cyclopentyl-1,2,3,4-tetrahydronaphthalene;pentane
CID 158506578
O-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate
CID 22166810
CID 11170996
CID 11170996
ethane;5-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 91190032
1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-4-one
CID 13144291

Frequently Asked Questions

What is the IUPAC name of bis(1-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ide);1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-ide;iridium?
The IUPAC name of bis(1-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ide);1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-ide;iridium (CID 5252280) is bis(1-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ide);1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-ide;iridium.
What is the SMILES notation for bis(1-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ide);1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-ide;iridium?
The canonical SMILES for bis(1-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ide);1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-ide;iridium is [CH-]1CCCCC1C1[N-]CCC2CCCCC21.[CH-]1CCCCC1C1[N-]CCC2CCCCC21.[Ir].c1ccc2c(c1)CC[N-]C2C1[CH-]CCCC1.
What is the InChIKey of bis(1-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ide);1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-ide;iridium?
The InChIKey is XPPILQBPCQBFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H25N.C15H19N.Ir/c3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h2*7,12-15H,1-6,8-11H2;4-7,9,13,15H,1-3,8,10-11H2;/q3*-2;.
What are the key properties of bis(1-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ide);1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-ide;iridium?
bis(1-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ide);1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-ide;iridium has a molecular weight of 844.28 g/mol, XLogP of 12.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ide);1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-ide;iridium is sourced from PubChem (CID 5252280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).