CID 176753049

C38H28IrN4O-2 — CID 176753049

IUPAC—
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C(C)(C)C.[C-]#[N+]c1cccc2oc3c4ccc[c-]c4c4nc5ccccc5n4c3c12.[Ir]
InChIInChI=1S/C22H10N3O.C16H18N.Ir/c1-23-16-10-6-12-18-19(16)20-21(26-18)13-7-2-3-8-14(13)22-24-15-9-4-5-11-17(15)25(20)22;1-12-11-17-15(10-14(12)16(2,3)4)13-8-6-5-7-9-13;/h2-7,9-12H;5-8,10-11H,1-4H3;/q2*-1;/i;1D3;
InChIKeyZEPTYBHQMCKJGF-ICMJTWPQSA-N
MW751.90 g/mol
LogP10.04
Rot. Bonds2

About CID 176753049

CID 176753049 (PubChem CID 176753049) has the molecular formula C38H28IrN4O-2 and a molecular weight of 751.90 g/mol.

Molecular Properties

Compound NameCID 176753049
PubChem CID176753049
Molecular FormulaC38H28IrN4O-2
Molecular Weight751.90 g/mol
Exact Mass752.21
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C(C)(C)C.[C-]#[N+]c1cccc2oc3c4ccc[c-]c4c4nc5ccccc5n4c3c12.[Ir]
InChIInChI=1S/C22H10N3O.C16H18N.Ir/c1-23-16-10-6-12-18-19(16)20-21(26-18)13-7-2-3-8-14(13)22-24-15-9-4-5-11-17(15)25(20)22;1-12-11-17-15(10-14(12)16(2,3)4)13-8-6-5-7-9-13;/h2-7,9-12H;5-8,10-11H,1-4H3;/q2*-1;/i;1D3;
InChIKeyZEPTYBHQMCKJGF-ICMJTWPQSA-N
XLogP10.04
TPSA47.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.90
LogP ≤ 510.04
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 176752864
CID 176752864
2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium
CID 177076014
2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium
CID 176583710
CID 176753045
CID 176753045
CID 176752931
CID 176752931
CID 176752922
CID 176752922
CID 176624417
CID 176624417
CID 177303095
CID 177303095
1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784473
4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium
CID 176851564
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784485
CID 176753055
CID 176753055

Frequently Asked Questions

What is the IUPAC name of CID 176753049?
The IUPAC name of CID 176753049 (CID 176753049) is not available.
What is the SMILES notation for CID 176753049?
The canonical SMILES for CID 176753049 is [2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C(C)(C)C.[C-]#[N+]c1cccc2oc3c4ccc[c-]c4c4nc5ccccc5n4c3c12.[Ir].
What is the InChIKey of CID 176753049?
The InChIKey is ZEPTYBHQMCKJGF-ICMJTWPQSA-N. The full InChI is InChI=1S/C22H10N3O.C16H18N.Ir/c1-23-16-10-6-12-18-19(16)20-21(26-18)13-7-2-3-8-14(13)22-24-15-9-4-5-11-17(15)25(20)22;1-12-11-17-15(10-14(12)16(2,3)4)13-8-6-5-7-9-13;/h2-7,9-12H;5-8,10-11H,1-4H3;/q2*-1;/i;1D3;.
What are the key properties of CID 176753049?
CID 176753049 has a molecular weight of 751.90 g/mol, XLogP of 10.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176753049 is sourced from PubChem (CID 176753049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).