2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile

C30H18FIrN3O-2 — CID 169300813

IUPAC2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
SMILESN#Cc1ccc2c(c1)oc1c(-c3ccccn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir]
InChIInChI=1S/C18H9N2O.C12H9FN.Ir/c19-11-12-7-8-13-14-4-3-5-15(16-6-1-2-9-20-16)18(14)21-17(13)10-12;1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;/h1-4,6-10H;2-3,5-8H,1H3;/q2*-1;/i;1D3;
InChIKeyNCCGKJQKIUVYBH-ICMJTWPQSA-N
MW650.73 g/mol
LogP7.31
Rot. Bonds3

About 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile

2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile (PubChem CID 169300813) has the molecular formula C30H18FIrN3O-2 and a molecular weight of 650.73 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
PubChem CID169300813
Molecular FormulaC30H18FIrN3O-2
Molecular Weight650.73 g/mol
Exact Mass651.13
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
SMILESN#Cc1ccc2c(c1)oc1c(-c3ccccn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir]
InChIInChI=1S/C18H9N2O.C12H9FN.Ir/c19-11-12-7-8-13-14-4-3-5-15(16-6-1-2-9-20-16)18(14)21-17(13)10-12;1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;/h1-4,6-10H;2-3,5-8H,1H3;/q2*-1;/i;1D3;
InChIKeyNCCGKJQKIUVYBH-ICMJTWPQSA-N
XLogP7.31
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile 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

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
iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 140825794
4-deuterio-6-[4-[2-deuterio-6-(trideuteriomethyl)-4-trimethylgermylphenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
CID 170521596
iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
CID 156686914
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;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
CID 156686807
6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 169301666
CID 166044115
CID 166044115
6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
CID 170931194
6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine
CID 169301575
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide
CID 172522803

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile (CID 169300813) is 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile is N#Cc1ccc2c(c1)oc1c(-c3ccccn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile?
The InChIKey is NCCGKJQKIUVYBH-ICMJTWPQSA-N. The full InChI is InChI=1S/C18H9N2O.C12H9FN.Ir/c19-11-12-7-8-13-14-4-3-5-15(16-6-1-2-9-20-16)18(14)21-17(13)10-12;1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;/h1-4,6-10H;2-3,5-8H,1H3;/q2*-1;/i;1D3;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile?
2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile has a molecular weight of 650.73 g/mol, XLogP of 7.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile is sourced from PubChem (CID 169300813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).