CID 177294191

C38H25IrN3O-2 — CID 177294191

IUPAC—
SMILESN#Cc1ccc2c(c1)oc1c[c-]c3c4ncccc4c4ccccc4c3c12.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir]
InChIInChI=1S/C24H11N2O.C14H14N.Ir/c25-13-14-7-8-18-21(12-14)27-20-10-9-19-22(23(18)20)16-5-2-1-4-15(16)17-6-3-11-26-24(17)19;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-8,10-12H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;
InChIKeyXOWUEYATOHRTGM-YETZKOCPSA-N
MW740.91 g/mol
LogP9.58
Rot. Bonds4

About CID 177294191

CID 177294191 (PubChem CID 177294191) has the molecular formula C38H25IrN3O-2 and a molecular weight of 740.91 g/mol.

Molecular Properties

Compound NameCID 177294191
PubChem CID177294191
Molecular FormulaC38H25IrN3O-2
Molecular Weight740.91 g/mol
Exact Mass741.22
IUPAC Name—
SMILESN#Cc1ccc2c(c1)oc1c[c-]c3c4ncccc4c4ccccc4c3c12.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir]
InChIInChI=1S/C24H11N2O.C14H14N.Ir/c25-13-14-7-8-18-21(12-14)27-20-10-9-19-22(23(18)20)16-5-2-1-4-15(16)17-6-3-11-26-24(17)19;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-8,10-12H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;
InChIKeyXOWUEYATOHRTGM-YETZKOCPSA-N
XLogP9.58
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.91
LogP ≤ 59.58
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 177294100
CID 177294100
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-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
CID 169300813
CID 176752864
CID 176752864
CID 157362002
CID 157362002
CID 176752931
CID 176752931
tetrakis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 160684487
iridium;4-methyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-2-carbonitrile;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 164798086
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
CID 162452740
CID 162452740
6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-[5-(trideuteriomethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 171745924

Frequently Asked Questions

What is the IUPAC name of CID 177294191?
The IUPAC name of CID 177294191 (CID 177294191) is not available.
What is the SMILES notation for CID 177294191?
The canonical SMILES for CID 177294191 is N#Cc1ccc2c(c1)oc1c[c-]c3c4ncccc4c4ccccc4c3c12.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir].
What is the InChIKey of CID 177294191?
The InChIKey is XOWUEYATOHRTGM-YETZKOCPSA-N. The full InChI is InChI=1S/C24H11N2O.C14H14N.Ir/c25-13-14-7-8-18-21(12-14)27-20-10-9-19-22(23(18)20)16-5-2-1-4-15(16)17-6-3-11-26-24(17)19;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-8,10-12H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;.
What are the key properties of CID 177294191?
CID 177294191 has a molecular weight of 740.91 g/mol, XLogP of 9.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177294191 is sourced from PubChem (CID 177294191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).