2,4-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-6-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)-1,3,5-triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

C68H61IrN5O-2 — CID 169301807

IUPAC2,4-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-6-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)-1,3,5-triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1nc(-c2ccc3c(c2)oc2c(-c4ccccn4)[c-]ccc23)nc(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)n1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C56H51N4O.C12H10N.Ir/c1-33(2)45-28-40(37-18-11-9-12-19-37)29-46(34(3)4)51(45)55-58-54(39-25-26-42-43-22-17-23-44(49-24-15-16-27-57-49)53(43)61-50(42)32-39)59-56(60-55)52-47(35(5)6)30-41(31-48(52)36(7)8)38-20-13-10-14-21-38;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h9-22,24-36H,1-8H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;
InChIKeyAKVDEGKSVLLBSW-ICMJTWPQSA-N
MW1159.51 g/mol
LogP18.32
Rot. Bonds12

About 2,4-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-6-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)-1,3,5-triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

2,4-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-6-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)-1,3,5-triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 169301807) has the molecular formula C68H61IrN5O-2 and a molecular weight of 1159.51 g/mol. Its IUPAC name is 2,4-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-6-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)-1,3,5-triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name2,4-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-6-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)-1,3,5-triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
PubChem CID169301807
Molecular FormulaC68H61IrN5O-2
Molecular Weight1159.51 g/mol
Exact Mass1159.47
IUPAC Name2,4-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-6-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)-1,3,5-triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1nc(-c2ccc3c(c2)oc2c(-c4ccccn4)[c-]ccc23)nc(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)n1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C56H51N4O.C12H10N.Ir/c1-33(2)45-28-40(37-18-11-9-12-19-37)29-46(34(3)4)51(45)55-58-54(39-25-26-42-43-22-17-23-44(49-24-15-16-27-57-49)53(43)61-50(42)32-39)59-56(60-55)52-47(35(5)6)30-41(31-48(52)36(7)8)38-20-13-10-14-21-38;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h9-22,24-36H,1-8H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;
InChIKeyAKVDEGKSVLLBSW-ICMJTWPQSA-N
XLogP18.32
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.51
LogP ≤ 518.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-6-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)-1,3,5-triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine 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;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
CID 170941208
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 171468468
CID 176817408
CID 176817408
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide
CID 172522803
bis(iridium);2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 163719689
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388197
iridium(3+);bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 170655079
iridium;2-(1-methyl-2-phenyl-7H-[1]benzofuro[5,6-b][1]benzofuran-7-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
CID 168844909
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
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
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
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-6-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)-1,3,5-triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The IUPAC name of 2,4-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-6-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)-1,3,5-triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (CID 169301807) is 2,4-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-6-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)-1,3,5-triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 2,4-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-6-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)-1,3,5-triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 2,4-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-6-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)-1,3,5-triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1nc(-c2ccc3c(c2)oc2c(-c4ccccn4)[c-]ccc23)nc(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)n1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of 2,4-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-6-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)-1,3,5-triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The InChIKey is AKVDEGKSVLLBSW-ICMJTWPQSA-N. The full InChI is InChI=1S/C56H51N4O.C12H10N.Ir/c1-33(2)45-28-40(37-18-11-9-12-19-37)29-46(34(3)4)51(45)55-58-54(39-25-26-42-43-22-17-23-44(49-24-15-16-27-57-49)53(43)61-50(42)32-39)59-56(60-55)52-47(35(5)6)30-41(31-48(52)36(7)8)38-20-13-10-14-21-38;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h9-22,24-36H,1-8H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;.
What are the key properties of 2,4-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-6-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)-1,3,5-triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
2,4-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-6-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)-1,3,5-triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 1159.51 g/mol, XLogP of 18.32, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-6-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)-1,3,5-triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 169301807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).