CID 168766259

C46H37IrN3O-2 — CID 168766259

IUPAC—
SMILESCc1c2cccc1-c1c(ccc3oc4ccccc4c13)Nc1c[c-]c(-c3cc(CC(C)(C)C)ccn3)cc1-2.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C35H29N2O.C11H8N.Ir/c1-21-24-9-7-10-25(21)33-29(14-15-32-34(33)26-8-5-6-11-31(26)38-32)37-28-13-12-23(19-27(24)28)30-18-22(16-17-36-30)20-35(2,3)4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-11,13-19,37H,20H2,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyQNPQYBPVSJMVFI-UHFFFAOYSA-N
MW840.04 g/mol
LogP12.28
Rot. Bonds3

About CID 168766259

CID 168766259 (PubChem CID 168766259) has the molecular formula C46H37IrN3O-2 and a molecular weight of 840.04 g/mol.

Molecular Properties

Compound NameCID 168766259
PubChem CID168766259
Molecular FormulaC46H37IrN3O-2
Molecular Weight840.04 g/mol
Exact Mass840.26
IUPAC Name—
SMILESCc1c2cccc1-c1c(ccc3oc4ccccc4c13)Nc1c[c-]c(-c3cc(CC(C)(C)C)ccn3)cc1-2.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C35H29N2O.C11H8N.Ir/c1-21-24-9-7-10-25(21)33-29(14-15-32-34(33)26-8-5-6-11-31(26)38-32)37-28-13-12-23(19-27(24)28)30-18-22(16-17-36-30)20-35(2,3)4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-11,13-19,37H,20H2,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyQNPQYBPVSJMVFI-UHFFFAOYSA-N
XLogP12.28
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.04
LogP ≤ 512.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 168766259 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 168766293
CID 168766293
CID 168766274
CID 168766274
CID 168766247
CID 168766247
CID 168766475
CID 168766475
CID 168766330
CID 168766330
CID 168766465
CID 168766465
CID 168766304
CID 168766304
4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine
CID 172506775
4-(2,2-dimethylpropyl)-2-(8-phenyl-2H-dibenzofuran-2-id-3-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166574783
2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium
CID 58162023
4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine
CID 164802889
4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine
CID 162707434

Frequently Asked Questions

What is the IUPAC name of CID 168766259?
The IUPAC name of CID 168766259 (CID 168766259) is not available.
What is the SMILES notation for CID 168766259?
The canonical SMILES for CID 168766259 is Cc1c2cccc1-c1c(ccc3oc4ccccc4c13)Nc1c[c-]c(-c3cc(CC(C)(C)C)ccn3)cc1-2.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 168766259?
The InChIKey is QNPQYBPVSJMVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N2O.C11H8N.Ir/c1-21-24-9-7-10-25(21)33-29(14-15-32-34(33)26-8-5-6-11-31(26)38-32)37-28-13-12-23(19-27(24)28)30-18-22(16-17-36-30)20-35(2,3)4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-11,13-19,37H,20H2,1-4H3;1-6,8-9H;/q2*-1;.
What are the key properties of CID 168766259?
CID 168766259 has a molecular weight of 840.04 g/mol, XLogP of 12.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168766259 is sourced from PubChem (CID 168766259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).