CID 59538551

C26H15IrN3O-2 — CID 59538551

IUPAC—
SMILES[Ir].[c-]1cccc2c1N1[CH-]N(c3cccc4c3oc3ccccc34)N=C1c1ccccc1-2
InChIInChI=1S/C26H15N3O.Ir/c1-2-11-21-17(8-1)18-9-3-5-13-22(18)28-16-29(27-26(21)28)23-14-7-12-20-19-10-4-6-15-24(19)30-25(20)23;/h1-12,14-16H;/q-2;
InChIKeyWHSOQPJETQHQJQ-UHFFFAOYSA-N
MW577.64 g/mol
LogP6.17
Rot. Bonds1

About CID 59538551

CID 59538551 (PubChem CID 59538551) has the molecular formula C26H15IrN3O-2 and a molecular weight of 577.64 g/mol.

Molecular Properties

Compound NameCID 59538551
PubChem CID59538551
Molecular FormulaC26H15IrN3O-2
Molecular Weight577.64 g/mol
Exact Mass578.09
IUPAC Name—
SMILES[Ir].[c-]1cccc2c1N1[CH-]N(c3cccc4c3oc3ccccc34)N=C1c1ccccc1-2
InChIInChI=1S/C26H15N3O.Ir/c1-2-11-21-17(8-1)18-9-3-5-13-22(18)28-16-29(27-26(21)28)23-14-7-12-20-19-10-4-6-15-24(19)30-25(20)23;/h1-12,14-16H;/q-2;
InChIKeyWHSOQPJETQHQJQ-UHFFFAOYSA-N
XLogP6.17
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.64
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 59538471
CID 59538471
CID 59538498
CID 59538498
tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide);iridium
CID 176870121
1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide
CID 140808122
2,4-di(dibenzofuran-4-yl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 163620133
1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;iridium;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide
CID 140735871
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide
CID 155607516
2-dibenzofuran-4-yl-4-(2-naphthalen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 155481309
3-(3H-dibenzofuran-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium
CID 59621431
tetrakis(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide);tetrakis(iridium);bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide)
CID 158021693
tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ylium);iridium
CID 176851543
carbanide;bis(3-dibenzofuran-4-yl-1-methyl-1,2-dihydroimidazol-1-ium-2-ide);iridium
CID 165148086

Frequently Asked Questions

What is the IUPAC name of CID 59538551?
The IUPAC name of CID 59538551 (CID 59538551) is not available.
What is the SMILES notation for CID 59538551?
The canonical SMILES for CID 59538551 is [Ir].[c-]1cccc2c1N1[CH-]N(c3cccc4c3oc3ccccc34)N=C1c1ccccc1-2.
What is the InChIKey of CID 59538551?
The InChIKey is WHSOQPJETQHQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N3O.Ir/c1-2-11-21-17(8-1)18-9-3-5-13-22(18)28-16-29(27-26(21)28)23-14-7-12-20-19-10-4-6-15-24(19)30-25(20)23;/h1-12,14-16H;/q-2;.
What are the key properties of CID 59538551?
CID 59538551 has a molecular weight of 577.64 g/mol, XLogP of 6.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59538551 is sourced from PubChem (CID 59538551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).