CID 177294373

C51H34IrN4O-2 — CID 177294373

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1c2oc3ccc4ccccc4c3c2cc2c1c1nc3ccccc3n1c1c2c2ccccc2n1-c1ccccc1
InChIInChI=1S/C37H20N3O.C14H14N.Ir/c1-2-11-23(12-3-1)39-30-16-8-6-14-25(30)35-26-20-28-33(41-32-19-18-22-10-4-5-13-24(22)34(28)32)21-27(26)36-38-29-15-7-9-17-31(29)40(36)37(35)39;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-20H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;
InChIKeyOBXKMXALNCCXET-YETZKOCPSA-N
MW920.13 g/mol
LogP13.06
Rot. Bonds5

About CID 177294373

CID 177294373 (PubChem CID 177294373) has the molecular formula C51H34IrN4O-2 and a molecular weight of 920.13 g/mol.

Molecular Properties

Compound NameCID 177294373
PubChem CID177294373
Molecular FormulaC51H34IrN4O-2
Molecular Weight920.13 g/mol
Exact Mass920.29
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1c2oc3ccc4ccccc4c3c2cc2c1c1nc3ccccc3n1c1c2c2ccccc2n1-c1ccccc1
InChIInChI=1S/C37H20N3O.C14H14N.Ir/c1-2-11-23(12-3-1)39-30-16-8-6-14-25(30)35-26-20-28-33(41-32-19-18-22-10-4-5-13-24(22)34(28)32)21-27(26)36-38-29-15-7-9-17-31(29)40(36)37(35)39;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-20H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;
InChIKeyOBXKMXALNCCXET-YETZKOCPSA-N
XLogP13.06
TPSA48.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.13
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 176752922
CID 176752922
CID 176752931
CID 176752931
CID 176753045
CID 176753045
CID 177294241
CID 177294241
CID 176752864
CID 176752864
CID 176753055
CID 176753055
CID 162777501
CID 162777501
2-(2H-dibenzofuran-2-id-3-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156660698
CID 177294289
CID 177294289
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
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
5-(1,1-dideuterio-2,2,3,3-tetramethylbutyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153286219

Frequently Asked Questions

What is the IUPAC name of CID 177294373?
The IUPAC name of CID 177294373 (CID 177294373) is not available.
What is the SMILES notation for CID 177294373?
The canonical SMILES for CID 177294373 is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1c2oc3ccc4ccccc4c3c2cc2c1c1nc3ccccc3n1c1c2c2ccccc2n1-c1ccccc1.
What is the InChIKey of CID 177294373?
The InChIKey is OBXKMXALNCCXET-YETZKOCPSA-N. The full InChI is InChI=1S/C37H20N3O.C14H14N.Ir/c1-2-11-23(12-3-1)39-30-16-8-6-14-25(30)35-26-20-28-33(41-32-19-18-22-10-4-5-13-24(22)34(28)32)21-27(26)36-38-29-15-7-9-17-31(29)40(36)37(35)39;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-20H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;.
What are the key properties of CID 177294373?
CID 177294373 has a molecular weight of 920.13 g/mol, XLogP of 13.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177294373 is sourced from PubChem (CID 177294373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).