CID 162485926

C36H26IrN2O-2 — CID 162485926

IUPAC—
SMILESCc1cnc(-c2[c-]cccc2)c(C)c1.[Ir].[c-]1ccc2c(c1-c1ccccn1)-c1ccccc1-c1ccccc1O2
InChIInChI=1S/C23H14NO.C13H12N.Ir/c1-2-10-18-16(8-1)17-9-3-4-13-21(17)25-22-14-7-11-19(23(18)22)20-12-5-6-15-24-20;1-10-8-11(2)13(14-9-10)12-6-4-3-5-7-12;/h1-10,12-15H;3-6,8-9H,1-2H3;/q2*-1;
InChIKeyKZOSTRIADWAESS-UHFFFAOYSA-N
MW694.83 g/mol
LogP9.15
Rot. Bonds2

About CID 162485926

CID 162485926 (PubChem CID 162485926) has the molecular formula C36H26IrN2O-2 and a molecular weight of 694.83 g/mol.

Molecular Properties

Compound NameCID 162485926
PubChem CID162485926
Molecular FormulaC36H26IrN2O-2
Molecular Weight694.83 g/mol
Exact Mass695.17
IUPAC Name—
SMILESCc1cnc(-c2[c-]cccc2)c(C)c1.[Ir].[c-]1ccc2c(c1-c1ccccn1)-c1ccccc1-c1ccccc1O2
InChIInChI=1S/C23H14NO.C13H12N.Ir/c1-2-10-18-16(8-1)17-9-3-4-13-21(17)25-22-14-7-11-19(23(18)22)20-12-5-6-15-24-20;1-10-8-11(2)13(14-9-10)12-6-4-3-5-7-12;/h1-10,12-15H;3-6,8-9H,1-2H3;/q2*-1;
InChIKeyKZOSTRIADWAESS-UHFFFAOYSA-N
XLogP9.15
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 162485926 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 162485985
CID 162485985
CID 162486024
CID 162486024
iridium;1-methyl-2-phenylbenzene-3-ide;bis(2-phenylpyridine)
CID 168726074
CID 140800370
CID 140800370
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113
iridium;4-methyl-2-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline
CID 171751607
iridium;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(2-methylphenyl)pyridine
CID 166502338
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500289
CID 162486003
CID 162486003
iridium;tris(2-phenylpyridine)
CID 23386734
pentakis(iridium);pentakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;bis(4-methyl-2-phenylpyridine);bis(5-methyl-2-phenylpyridine)
CID 159709383

Frequently Asked Questions

What is the IUPAC name of CID 162485926?
The IUPAC name of CID 162485926 (CID 162485926) is not available.
What is the SMILES notation for CID 162485926?
The canonical SMILES for CID 162485926 is Cc1cnc(-c2[c-]cccc2)c(C)c1.[Ir].[c-]1ccc2c(c1-c1ccccn1)-c1ccccc1-c1ccccc1O2.
What is the InChIKey of CID 162485926?
The InChIKey is KZOSTRIADWAESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14NO.C13H12N.Ir/c1-2-10-18-16(8-1)17-9-3-4-13-21(17)25-22-14-7-11-19(23(18)22)20-12-5-6-15-24-20;1-10-8-11(2)13(14-9-10)12-6-4-3-5-7-12;/h1-10,12-15H;3-6,8-9H,1-2H3;/q2*-1;.
What are the key properties of CID 162485926?
CID 162485926 has a molecular weight of 694.83 g/mol, XLogP of 9.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162485926 is sourced from PubChem (CID 162485926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).