iridium;2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ide;2-piperidin-1-id-2-ylpiperidin-1-ide

C25H37IrN3-4 — CID 58904139

IUPACiridium;2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ide;2-piperidin-1-id-2-ylpiperidin-1-ide
SMILESC1CCC(C2CCCC[N-]2)[N-]C1.[Ir].[c-]1ccccc1C1CCC2CCCCC2[N-]1
InChIInChI=1S/C15H19N.C10H18N2.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-3,6,13-15H,4-5,8-11H2;9-10H,1-8H2;/q2*-2;
InChIKeyUOFWHQKDWIHXSH-UHFFFAOYSA-N
MW571.81 g/mol
LogP7.09
Rot. Bonds2

About iridium;2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ide;2-piperidin-1-id-2-ylpiperidin-1-ide

iridium;2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ide;2-piperidin-1-id-2-ylpiperidin-1-ide (PubChem CID 58904139) has the molecular formula C25H37IrN3-4 and a molecular weight of 571.81 g/mol. Its IUPAC name is iridium;2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ide;2-piperidin-1-id-2-ylpiperidin-1-ide.

Molecular Properties

Compound Nameiridium;2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ide;2-piperidin-1-id-2-ylpiperidin-1-ide
PubChem CID58904139
Molecular FormulaC25H37IrN3-4
Molecular Weight571.81 g/mol
Exact Mass572.26
IUPAC Nameiridium;2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ide;2-piperidin-1-id-2-ylpiperidin-1-ide
SMILESC1CCC(C2CCCC[N-]2)[N-]C1.[Ir].[c-]1ccccc1C1CCC2CCCCC2[N-]1
InChIInChI=1S/C15H19N.C10H18N2.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-3,6,13-15H,4-5,8-11H2;9-10H,1-8H2;/q2*-2;
InChIKeyUOFWHQKDWIHXSH-UHFFFAOYSA-N
XLogP7.09
TPSA42.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.81
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

magnesium;cyclohexylbenzene;bromide
CID 91656925
magnesium bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ide)
CID 11033935
copper;bis(2-piperidin-1-id-2-ylpiperidin-1-ide);sulfuric acid
CID 54610798
dibromomanganese;2-(3,6-dihydro-2H-pyridin-1-id-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ide;hydrate
CID 4866679
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;6-methyl-1-phenylisoquinoline
CID 170528078
zinc bis(dicyclohexyl(phenyl)phosphane)
CID 177400606
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;6-methyl-2-phenylquinoline
CID 170528484
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene;biphenylene
CID 161014557
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;naphthalene
CID 159909847
1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline
CID 170528002
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;2-phenyl-5-propan-2-ylquinoline
CID 170527783
iridium;phenylbenzene
CID 58599975

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ide;2-piperidin-1-id-2-ylpiperidin-1-ide?
The IUPAC name of iridium;2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ide;2-piperidin-1-id-2-ylpiperidin-1-ide (CID 58904139) is iridium;2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ide;2-piperidin-1-id-2-ylpiperidin-1-ide.
What is the SMILES notation for iridium;2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ide;2-piperidin-1-id-2-ylpiperidin-1-ide?
The canonical SMILES for iridium;2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ide;2-piperidin-1-id-2-ylpiperidin-1-ide is C1CCC(C2CCCC[N-]2)[N-]C1.[Ir].[c-]1ccccc1C1CCC2CCCCC2[N-]1.
What is the InChIKey of iridium;2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ide;2-piperidin-1-id-2-ylpiperidin-1-ide?
The InChIKey is UOFWHQKDWIHXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N.C10H18N2.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-3,6,13-15H,4-5,8-11H2;9-10H,1-8H2;/q2*-2;.
What are the key properties of iridium;2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ide;2-piperidin-1-id-2-ylpiperidin-1-ide?
iridium;2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ide;2-piperidin-1-id-2-ylpiperidin-1-ide has a molecular weight of 571.81 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ide;2-piperidin-1-id-2-ylpiperidin-1-ide is sourced from PubChem (CID 58904139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).