(2R,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;iridium;3-phenylisoquinoline

C29H36IrNO2- — CID 170528316

IUPAC(2R,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;iridium;3-phenylisoquinoline
SMILESCC[C@H]1CCC2C[C@H](C(C)C)C(O)C2C1O.[Ir].[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/C15H10N.C14H26O2.Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-4-9-5-6-10-7-11(8(2)3)14(16)12(10)13(9)15;/h1-6,8-11H;8-16H,4-7H2,1-3H3;/q-1;;/t;9-,10?,11+,12?,13?,14?;/m.0./s1
InChIKeyJZPCOCKYLQXCDL-UNWLMNEJSA-N
MW622.83 g/mol
LogP6.14
Rot. Bonds3

About (2R,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;iridium;3-phenylisoquinoline

(2R,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;iridium;3-phenylisoquinoline (PubChem CID 170528316) has the molecular formula C29H36IrNO2- and a molecular weight of 622.83 g/mol. Its IUPAC name is (2R,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;iridium;3-phenylisoquinoline.

Molecular Properties

Compound Name(2R,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;iridium;3-phenylisoquinoline
PubChem CID170528316
Molecular FormulaC29H36IrNO2-
Molecular Weight622.83 g/mol
Exact Mass623.24
IUPAC Name(2R,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;iridium;3-phenylisoquinoline
SMILESCC[C@H]1CCC2C[C@H](C(C)C)C(O)C2C1O.[Ir].[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/C15H10N.C14H26O2.Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-4-9-5-6-10-7-11(8(2)3)14(16)12(10)13(9)15;/h1-6,8-11H;8-16H,4-7H2,1-3H3;/q-1;;/t;9-,10?,11+,12?,13?,14?;/m.0./s1
InChIKeyJZPCOCKYLQXCDL-UNWLMNEJSA-N
XLogP6.14
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.83
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;iridium;3-phenylisoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;iridium;3-phenylisoquinoline?
The IUPAC name of (2R,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;iridium;3-phenylisoquinoline (CID 170528316) is (2R,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;iridium;3-phenylisoquinoline.
What is the SMILES notation for (2R,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;iridium;3-phenylisoquinoline?
The canonical SMILES for (2R,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;iridium;3-phenylisoquinoline is CC[C@H]1CCC2C[C@H](C(C)C)C(O)C2C1O.[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.
What is the InChIKey of (2R,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;iridium;3-phenylisoquinoline?
The InChIKey is JZPCOCKYLQXCDL-UNWLMNEJSA-N. The full InChI is InChI=1S/C15H10N.C14H26O2.Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-4-9-5-6-10-7-11(8(2)3)14(16)12(10)13(9)15;/h1-6,8-11H;8-16H,4-7H2,1-3H3;/q-1;;/t;9-,10?,11+,12?,13?,14?;/m.0./s1.
What are the key properties of (2R,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;iridium;3-phenylisoquinoline?
(2R,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;iridium;3-phenylisoquinoline has a molecular weight of 622.83 g/mol, XLogP of 6.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;iridium;3-phenylisoquinoline is sourced from PubChem (CID 170528316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).