CID 168766247

C42H29IrN3O-2 — CID 168766247

IUPAC—
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cc3c(c2)-c2cccc(c2C)-c2c(ccc4c2oc2ccccc24)N3)nc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H21N2O.C11H8N.Ir/c1-18-10-13-26(32-17-18)20-11-14-27-25(16-20)21-7-5-8-22(19(21)2)30-28(33-27)15-12-24-23-6-3-4-9-29(23)34-31(24)30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-10,12-17,33H,1-2H3;1-6,8-9H;/q2*-1;/i1D3;;
InChIKeyJSKZVDIOUJZKSQ-GXXYEPOPSA-N
MW786.95 g/mol
LogP11.00
Rot. Bonds3

About CID 168766247

CID 168766247 (PubChem CID 168766247) has the molecular formula C42H29IrN3O-2 and a molecular weight of 786.95 g/mol.

Molecular Properties

Compound NameCID 168766247
PubChem CID168766247
Molecular FormulaC42H29IrN3O-2
Molecular Weight786.95 g/mol
Exact Mass787.21
IUPAC Name—
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cc3c(c2)-c2cccc(c2C)-c2c(ccc4c2oc2ccccc24)N3)nc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H21N2O.C11H8N.Ir/c1-18-10-13-26(32-17-18)20-11-14-27-25(16-20)21-7-5-8-22(19(21)2)30-28(33-27)15-12-24-23-6-3-4-9-29(23)34-31(24)30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-10,12-17,33H,1-2H3;1-6,8-9H;/q2*-1;/i1D3;;
InChIKeyJSKZVDIOUJZKSQ-GXXYEPOPSA-N
XLogP11.00
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.95
LogP ≤ 511.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 168766293
CID 168766293
CID 168766304
CID 168766304
CID 168766330
CID 168766330
CID 168766259
CID 168766259
CID 168766475
CID 168766475
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
CID 168766465
CID 168766465
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
bis(iridium);2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 163719689
iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 172506804
tris(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);bis(2-phenylpyridine)
CID 158275223
26-methyl-4-[5-(trideuteriomethyl)-2-pyridinyl]-17-oxa-8-azahexacyclo[13.10.1.02,7.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaene
CID 168766340

Frequently Asked Questions

What is the IUPAC name of CID 168766247?
The IUPAC name of CID 168766247 (CID 168766247) is not available.
What is the SMILES notation for CID 168766247?
The canonical SMILES for CID 168766247 is [2H]C([2H])([2H])c1ccc(-c2[c-]cc3c(c2)-c2cccc(c2C)-c2c(ccc4c2oc2ccccc24)N3)nc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 168766247?
The InChIKey is JSKZVDIOUJZKSQ-GXXYEPOPSA-N. The full InChI is InChI=1S/C31H21N2O.C11H8N.Ir/c1-18-10-13-26(32-17-18)20-11-14-27-25(16-20)21-7-5-8-22(19(21)2)30-28(33-27)15-12-24-23-6-3-4-9-29(23)34-31(24)30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-10,12-17,33H,1-2H3;1-6,8-9H;/q2*-1;/i1D3;;.
What are the key properties of CID 168766247?
CID 168766247 has a molecular weight of 786.95 g/mol, XLogP of 11.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168766247 is sourced from PubChem (CID 168766247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).