2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium

C49H40IrN2O-2 — CID 162708867

IUPAC2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
SMILESCC(C)(C)Cc1ccnc(-c2[c-]ccc3c2oc2c3ccc3c4ccccc4ccc32)c1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])c3ccccc3)cc2)nc1.[Ir]
InChIInChI=1S/C30H24NO.C19H16N.Ir/c1-30(2,3)18-19-15-16-31-27(17-19)26-10-6-9-23-25-14-13-22-21-8-5-4-7-20(21)11-12-24(22)28(25)32-29(23)26;1-15-7-12-19(20-14-15)18-10-8-17(9-11-18)13-16-5-3-2-4-6-16;/h4-9,11-17H,18H2,1-3H3;2-10,12,14H,13H2,1H3;/q2*-1;/i;1D3,13D2;
InChIKeyGSPDXFAEEMBMDL-MFXDLXTISA-N
MW870.12 g/mol
LogP12.79
Rot. Bonds6

About 2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium

2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium (PubChem CID 162708867) has the molecular formula C49H40IrN2O-2 and a molecular weight of 870.12 g/mol. Its IUPAC name is 2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium.

Molecular Properties

Compound Name2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
PubChem CID162708867
Molecular FormulaC49H40IrN2O-2
Molecular Weight870.12 g/mol
Exact Mass870.31
IUPAC Name2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
SMILESCC(C)(C)Cc1ccnc(-c2[c-]ccc3c2oc2c3ccc3c4ccccc4ccc32)c1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])c3ccccc3)cc2)nc1.[Ir]
InChIInChI=1S/C30H24NO.C19H16N.Ir/c1-30(2,3)18-19-15-16-31-27(17-19)26-10-6-9-23-25-14-13-22-21-8-5-4-7-20(21)11-12-24(22)28(25)32-29(23)26;1-15-7-12-19(20-14-15)18-10-8-17(9-11-18)13-16-5-3-2-4-6-16;/h4-9,11-17H,18H2,1-3H3;2-10,12,14H,13H2,1H3;/q2*-1;/i;1D3,13D2;
InChIKeyGSPDXFAEEMBMDL-MFXDLXTISA-N
XLogP12.79
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.12
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[dideuterio(phenyl)methyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium
CID 162708845
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane
CID 166043851
10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
CID 172522714
2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 177279264
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 172522931
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
CID 166502922
[6-(4-benzylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-4-(2,2-dimethylpropyl)pyridine;iridium
CID 162707405
4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162454597
CID 166044054
CID 166044054
CID 166044009
CID 166044009
4-[dideuterio(phenyl)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 166574983
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 162708414

Frequently Asked Questions

What is the IUPAC name of 2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium?
The IUPAC name of 2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium (CID 162708867) is 2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium.
What is the SMILES notation for 2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium?
The canonical SMILES for 2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium is CC(C)(C)Cc1ccnc(-c2[c-]ccc3c2oc2c3ccc3c4ccccc4ccc32)c1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])c3ccccc3)cc2)nc1.[Ir].
What is the InChIKey of 2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium?
The InChIKey is GSPDXFAEEMBMDL-MFXDLXTISA-N. The full InChI is InChI=1S/C30H24NO.C19H16N.Ir/c1-30(2,3)18-19-15-16-31-27(17-19)26-10-6-9-23-25-14-13-22-21-8-5-4-7-20(21)11-12-24(22)28(25)32-29(23)26;1-15-7-12-19(20-14-15)18-10-8-17(9-11-18)13-16-5-3-2-4-6-16;/h4-9,11-17H,18H2,1-3H3;2-10,12,14H,13H2,1H3;/q2*-1;/i;1D3,13D2;.
What are the key properties of 2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium?
2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium has a molecular weight of 870.12 g/mol, XLogP of 12.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium is sourced from PubChem (CID 162708867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).