[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenyl-3,4,5,6-tetrahydro-1-benzazocine

C22H25IrNO2 — CID 58983095

IUPAC[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenyl-3,4,5,6-tetrahydro-1-benzazocine
SMILES[H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1ccccc1/C1=N/c2ccccc2CCCC1
InChIInChI=1S/C17H16N.C5H8O2.Ir/c1-2-8-14(9-3-1)16-12-6-4-10-15-11-5-7-13-17(15)18-16;1-4(6)3-5(2)7;/h1-3,5,7-8,11,13H,4,6,10,12H2;3,6H,1-2H3;/q-1;;/p+1/b18-16+;4-3-;
InChIKeyXLBGPDJSFSHLHF-BDRNFAHFSA-O
MW527.66 g/mol
LogP5.34
Rot. Bonds2

About [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenyl-3,4,5,6-tetrahydro-1-benzazocine

[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenyl-3,4,5,6-tetrahydro-1-benzazocine (PubChem CID 58983095) has the molecular formula C22H25IrNO2 and a molecular weight of 527.66 g/mol. Its IUPAC name is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenyl-3,4,5,6-tetrahydro-1-benzazocine.

Molecular Properties

Compound Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenyl-3,4,5,6-tetrahydro-1-benzazocine
PubChem CID58983095
Molecular FormulaC22H25IrNO2
Molecular Weight527.66 g/mol
Exact Mass528.15
IUPAC Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenyl-3,4,5,6-tetrahydro-1-benzazocine
SMILES[H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1ccccc1/C1=N/c2ccccc2CCCC1
InChIInChI=1S/C17H16N.C5H8O2.Ir/c1-2-8-14(9-3-1)16-12-6-4-10-15-11-5-7-13-17(15)18-16;1-4(6)3-5(2)7;/h1-3,5,7-8,11,13H,4,6,10,12H2;3,6H,1-2H3;/q-1;;/p+1/b18-16+;4-3-;
InChIKeyXLBGPDJSFSHLHF-BDRNFAHFSA-O
XLogP5.34
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenyl-3,4,5,6-tetrahydro-1-benzazocine?
The IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenyl-3,4,5,6-tetrahydro-1-benzazocine (CID 58983095) is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenyl-3,4,5,6-tetrahydro-1-benzazocine.
What is the SMILES notation for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenyl-3,4,5,6-tetrahydro-1-benzazocine?
The canonical SMILES for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenyl-3,4,5,6-tetrahydro-1-benzazocine is [H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1ccccc1/C1=N/c2ccccc2CCCC1.
What is the InChIKey of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenyl-3,4,5,6-tetrahydro-1-benzazocine?
The InChIKey is XLBGPDJSFSHLHF-BDRNFAHFSA-O. The full InChI is InChI=1S/C17H16N.C5H8O2.Ir/c1-2-8-14(9-3-1)16-12-6-4-10-15-11-5-7-13-17(15)18-16;1-4(6)3-5(2)7;/h1-3,5,7-8,11,13H,4,6,10,12H2;3,6H,1-2H3;/q-1;;/p+1/b18-16+;4-3-;.
What are the key properties of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenyl-3,4,5,6-tetrahydro-1-benzazocine?
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenyl-3,4,5,6-tetrahydro-1-benzazocine has a molecular weight of 527.66 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenyl-3,4,5,6-tetrahydro-1-benzazocine is sourced from PubChem (CID 58983095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).