CID 168766293

C42H29IrN3O-2 — CID 168766293

IUPAC—
SMILESCc1ccc(-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;
InChIKeyJSKZVDIOUJZKSQ-UHFFFAOYSA-N
MW783.93 g/mol
LogP11.00
Rot. Bonds2

About CID 168766293

CID 168766293 (PubChem CID 168766293) has the molecular formula C42H29IrN3O-2 and a molecular weight of 783.93 g/mol.

Molecular Properties

Compound NameCID 168766293
PubChem CID168766293
Molecular FormulaC42H29IrN3O-2
Molecular Weight783.93 g/mol
Exact Mass784.20
IUPAC Name—
SMILESCc1ccc(-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;
InChIKeyJSKZVDIOUJZKSQ-UHFFFAOYSA-N
XLogP11.00
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.93
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 168766247
CID 168766247
CID 168766330
CID 168766330
CID 168766304
CID 168766304
CID 168766259
CID 168766259
CID 168766475
CID 168766475
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
CID 168766465
CID 168766465
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
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
2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;pentakis(iridium);4-methyl-2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);bis(2-phenylpyridine)
CID 158812599
CID 168766274
CID 168766274
2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 164802797

Frequently Asked Questions

What is the IUPAC name of CID 168766293?
The IUPAC name of CID 168766293 (CID 168766293) is not available.
What is the SMILES notation for CID 168766293?
The canonical SMILES for CID 168766293 is Cc1ccc(-c2[c-]cc3c(c2)-c2cccc(c2C)-c2c(ccc4c2oc2ccccc24)N3)nc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 168766293?
The InChIKey is JSKZVDIOUJZKSQ-UHFFFAOYSA-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;.
What are the key properties of CID 168766293?
CID 168766293 has a molecular weight of 783.93 g/mol, XLogP of 11.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168766293 is sourced from PubChem (CID 168766293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).