CID 158700467

C24H26IrNO2- — CID 158700467

IUPAC—
SMILESCC(=O)C=C(C)O.[Ir].[c-]1cccc2c1-c1ncccc1C13CCCC21CCC3
InChIInChI=1S/C19H18N.C5H8O2.Ir/c1-2-7-15-14(6-1)17-16(8-3-13-20-17)19-11-4-9-18(15,19)10-5-12-19;1-4(6)3-5(2)7;/h1-3,7-8,13H,4-5,9-12H2;3,6H,1-2H3;/q-1;;
InChIKeyMXGCYTMINLRTDR-UHFFFAOYSA-N
MW552.69 g/mol
LogP5.44
Rot. Bonds1

About CID 158700467

CID 158700467 (PubChem CID 158700467) has the molecular formula C24H26IrNO2- and a molecular weight of 552.69 g/mol.

Molecular Properties

Compound NameCID 158700467
PubChem CID158700467
Molecular FormulaC24H26IrNO2-
Molecular Weight552.69 g/mol
Exact Mass553.16
IUPAC Name—
SMILESCC(=O)C=C(C)O.[Ir].[c-]1cccc2c1-c1ncccc1C13CCCC21CCC3
InChIInChI=1S/C19H18N.C5H8O2.Ir/c1-2-7-15-14(6-1)17-16(8-3-13-20-17)19-11-4-9-18(15,19)10-5-12-19;1-4(6)3-5(2)7;/h1-3,7-8,13H,4-5,9-12H2;3,6H,1-2H3;/q-1;;
InChIKeyMXGCYTMINLRTDR-UHFFFAOYSA-N
XLogP5.44
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.69
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 158700467 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

CID 59522714
CID 59522714
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide
CID 58881158
(Z)-4-hydroxypent-3-en-2-one;iridium;7-phenyl-8,10-dihydro-6H-isochromeno[4,3-b]pyridine-8,10-diide;yttrium
CID 153447070
CID 162220643
CID 162220643
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590
CID 165170354
CID 165170354
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
(Z)-4-hydroxypent-3-en-2-one;iridium;3-phenyl-6,10-dihydro-4H-isochromeno[4,3-b]pyridine-4,10-diide;yttrium
CID 153446994
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
(Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
CID 171734635
CID 164814733
CID 164814733

Frequently Asked Questions

What is the IUPAC name of CID 158700467?
The IUPAC name of CID 158700467 (CID 158700467) is not available.
What is the SMILES notation for CID 158700467?
The canonical SMILES for CID 158700467 is CC(=O)C=C(C)O.[Ir].[c-]1cccc2c1-c1ncccc1C13CCCC21CCC3.
What is the InChIKey of CID 158700467?
The InChIKey is MXGCYTMINLRTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N.C5H8O2.Ir/c1-2-7-15-14(6-1)17-16(8-3-13-20-17)19-11-4-9-18(15,19)10-5-12-19;1-4(6)3-5(2)7;/h1-3,7-8,13H,4-5,9-12H2;3,6H,1-2H3;/q-1;;.
What are the key properties of CID 158700467?
CID 158700467 has a molecular weight of 552.69 g/mol, XLogP of 5.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158700467 is sourced from PubChem (CID 158700467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).