CID 168771829

C47H35IrN3O-2 — CID 168771829

IUPAC—
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]cc3c(c2)c2cc4c5ccccc5oc4c4c5ccccc5n3c24)cc1CC1CCCC1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H27N2O.C11H8N.Ir/c1-21-20-37-30(18-24(21)16-22-8-2-3-9-22)23-14-15-32-27(17-23)28-19-29-25-10-5-7-13-33(25)39-36(29)34-26-11-4-6-12-31(26)38(32)35(28)34;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-7,10-13,15,17-20,22H,2-3,8-9,16H2,1H3;1-6,8-9H;/q2*-1;/i1D3;;
InChIKeyKUIVSQSVIDVRST-GXXYEPOPSA-N
MW853.05 g/mol
LogP12.19
Rot. Bonds5

About CID 168771829

CID 168771829 (PubChem CID 168771829) has the molecular formula C47H35IrN3O-2 and a molecular weight of 853.05 g/mol.

Molecular Properties

Compound NameCID 168771829
PubChem CID168771829
Molecular FormulaC47H35IrN3O-2
Molecular Weight853.05 g/mol
Exact Mass853.26
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]cc3c(c2)c2cc4c5ccccc5oc4c4c5ccccc5n3c24)cc1CC1CCCC1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H27N2O.C11H8N.Ir/c1-21-20-37-30(18-24(21)16-22-8-2-3-9-22)23-14-15-32-27(17-23)28-19-29-25-10-5-7-13-33(25)39-36(29)34-26-11-4-6-12-31(26)38(32)35(28)34;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-7,10-13,15,17-20,22H,2-3,8-9,16H2,1H3;1-6,8-9H;/q2*-1;/i1D3;;
InChIKeyKUIVSQSVIDVRST-GXXYEPOPSA-N
XLogP12.19
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.05
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 168771829 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 164803260
CID 164803260
CID 164803154
CID 164803154
CID 164803445
CID 164803445
4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium
CID 162707719
4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-[9-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine
CID 162708012
CID 164803221
CID 164803221
5-dibenzofuran-4-yl-4-ethyl-2-phenylpyridine;5-dibenzofuran-4-yl-4-methyl-2-phenylpyridine;5-dibenzofuran-4-yl-2-phenyl-4-(trideuteriomethyl)pyridine;tris(iridium);4-methyl-2-phenylpyridine;bis(2-phenylpyridine)
CID 158477004
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
CID 165161292
CID 165161292
tetrakis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 160684487
3-benzyl-2-phenylpyridine;4-(cyclopentylmethyl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium
CID 162709864
4-(1-deuteriocyclohexyl)-5-fluoro-2-[2-(trideuteriomethyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;2-phenylpyridine
CID 169301556

Frequently Asked Questions

What is the IUPAC name of CID 168771829?
The IUPAC name of CID 168771829 (CID 168771829) is not available.
What is the SMILES notation for CID 168771829?
The canonical SMILES for CID 168771829 is [2H]C([2H])([2H])c1cnc(-c2[c-]cc3c(c2)c2cc4c5ccccc5oc4c4c5ccccc5n3c24)cc1CC1CCCC1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 168771829?
The InChIKey is KUIVSQSVIDVRST-GXXYEPOPSA-N. The full InChI is InChI=1S/C36H27N2O.C11H8N.Ir/c1-21-20-37-30(18-24(21)16-22-8-2-3-9-22)23-14-15-32-27(17-23)28-19-29-25-10-5-7-13-33(25)39-36(29)34-26-11-4-6-12-31(26)38(32)35(28)34;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-7,10-13,15,17-20,22H,2-3,8-9,16H2,1H3;1-6,8-9H;/q2*-1;/i1D3;;.
What are the key properties of CID 168771829?
CID 168771829 has a molecular weight of 853.05 g/mol, XLogP of 12.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168771829 is sourced from PubChem (CID 168771829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).