6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C37H35IrN3O-2 — CID 156665414

IUPAC6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1nc2ccc(-c3cc[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c3)cc2o1.[Ir]
InChIInChI=1S/C24H23N2O.C13H12N.Ir/c1-16-26-21-9-8-19(14-23(21)27-16)18-6-5-7-20(13-18)22-12-17(10-11-25-22)15-24(2,3)4;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-6,8-14H,15H2,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,15D2;1D3,2D3;
InChIKeyUGAAHFRWIINBPZ-FQDYKBFWSA-N
MW740.99 g/mol
LogP9.42
Rot. Bonds7

About 6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 156665414) has the molecular formula C37H35IrN3O-2 and a molecular weight of 740.99 g/mol. Its IUPAC name is 6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Name6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
PubChem CID156665414
Molecular FormulaC37H35IrN3O-2
Molecular Weight740.99 g/mol
Exact Mass741.31
IUPAC Name6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1nc2ccc(-c3cc[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c3)cc2o1.[Ir]
InChIInChI=1S/C24H23N2O.C13H12N.Ir/c1-16-26-21-9-8-19(14-23(21)27-16)18-6-5-7-20(13-18)22-12-17(10-11-25-22)15-24(2,3)4;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-6,8-14H,15H2,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,15D2;1D3,2D3;
InChIKeyUGAAHFRWIINBPZ-FQDYKBFWSA-N
XLogP9.42
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.99
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine with MolForge

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Related Compounds

8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-[dideuterio(phenyl)methyl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162707340
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(3H-naphtho[2,3-b][1]benzofuran-3-id-2-yl)pyridine;5-(dideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 166043925
CID 162777121
CID 162777121
CID 163858726
CID 163858726
CID 162777281
CID 162777281
CID 166044002
CID 166044002
iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[3-[4-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 164791666
CID 162777290
CID 162777290
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
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
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole
CID 166503093
2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 166502931

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of 6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 156665414) is 6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for 6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for 6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1nc2ccc(-c3cc[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c3)cc2o1.[Ir].
What is the InChIKey of 6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is UGAAHFRWIINBPZ-FQDYKBFWSA-N. The full InChI is InChI=1S/C24H23N2O.C13H12N.Ir/c1-16-26-21-9-8-19(14-23(21)27-16)18-6-5-7-20(13-18)22-12-17(10-11-25-22)15-24(2,3)4;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-6,8-14H,15H2,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,15D2;1D3,2D3;.
What are the key properties of 6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 740.99 g/mol, XLogP of 9.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 156665414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).