CID 176752864

C40H26IrN4O-2 — CID 176752864

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[C-]#[N+]c1cccc2oc3cc4c5ccc[c-]c5c5nc6ccccc6n5c4cc3c12.[Ir]
InChIInChI=1S/C26H12N3O.C14H14N.Ir/c1-27-20-10-6-12-23-25(20)18-13-22-17(14-24(18)30-23)15-7-2-3-8-16(15)26-28-19-9-4-5-11-21(19)29(22)26;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h2-7,9-14H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;
InChIKeyNNHCEXYLAPOKBL-YETZKOCPSA-N
MW779.95 g/mol
LogP10.52
Rot. Bonds4

About CID 176752864

CID 176752864 (PubChem CID 176752864) has the molecular formula C40H26IrN4O-2 and a molecular weight of 779.95 g/mol.

Molecular Properties

Compound NameCID 176752864
PubChem CID176752864
Molecular FormulaC40H26IrN4O-2
Molecular Weight779.95 g/mol
Exact Mass780.23
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[C-]#[N+]c1cccc2oc3cc4c5ccc[c-]c5c5nc6ccccc6n5c4cc3c12.[Ir]
InChIInChI=1S/C26H12N3O.C14H14N.Ir/c1-27-20-10-6-12-23-25(20)18-13-22-17(14-24(18)30-23)15-7-2-3-8-16(15)26-28-19-9-4-5-11-21(19)29(22)26;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h2-7,9-14H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;
InChIKeyNNHCEXYLAPOKBL-YETZKOCPSA-N
XLogP10.52
TPSA47.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.95
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 176752931
CID 176752931
CID 176753055
CID 176753055
CID 176753045
CID 176753045
CID 176752922
CID 176752922
CID 176753049
CID 176753049
CID 177294241
CID 177294241
CID 177294373
CID 177294373
4,5-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine
CID 154587815
CID 162777501
CID 162777501
2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium
CID 177076015
CID 177294289
CID 177294289
CID 176752916
CID 176752916

Frequently Asked Questions

What is the IUPAC name of CID 176752864?
The IUPAC name of CID 176752864 (CID 176752864) is not available.
What is the SMILES notation for CID 176752864?
The canonical SMILES for CID 176752864 is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[C-]#[N+]c1cccc2oc3cc4c5ccc[c-]c5c5nc6ccccc6n5c4cc3c12.[Ir].
What is the InChIKey of CID 176752864?
The InChIKey is NNHCEXYLAPOKBL-YETZKOCPSA-N. The full InChI is InChI=1S/C26H12N3O.C14H14N.Ir/c1-27-20-10-6-12-23-25(20)18-13-22-17(14-24(18)30-23)15-7-2-3-8-16(15)26-28-19-9-4-5-11-21(19)29(22)26;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h2-7,9-14H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;.
What are the key properties of CID 176752864?
CID 176752864 has a molecular weight of 779.95 g/mol, XLogP of 10.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176752864 is sourced from PubChem (CID 176752864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).