3-[7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2H-dibenzofuran-2-id-3-yl]isoquinoline;4-(2,6-dimethyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium

C57H48FIrN5O-2 — CID 176787626

IUPAC3-[7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2H-dibenzofuran-2-id-3-yl]isoquinoline;4-(2,6-dimethyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
SMILESCC(C)(C)c1nc(-c2ccc3c(c2)oc2cc(-c4cc5ccccc5cn4)[c-]cc23)nc(C(C)(C)C)n1.Cc1cc(-c2ccccc2)cc(C)c1-c1ccnc(-c2[c-]cc(F)cc2)c1.[Ir]
InChIInChI=1S/C32H29N4O.C25H19FN.Ir/c1-31(2,3)29-34-28(35-30(36-29)32(4,5)6)21-12-14-24-23-13-11-20(16-26(23)37-27(24)17-21)25-15-19-9-7-8-10-22(19)18-33-25;1-17-14-22(19-6-4-3-5-7-19)15-18(2)25(17)21-12-13-27-24(16-21)20-8-10-23(26)11-9-20;/h7-10,12-18H,1-6H3;3-8,10-16H,1-2H3;/q2*-1;
InChIKeyQXYIUSJMFAFIFM-UHFFFAOYSA-N
MW1030.26 g/mol
LogP14.68
Rot. Bonds5

About 3-[7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2H-dibenzofuran-2-id-3-yl]isoquinoline;4-(2,6-dimethyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium

3-[7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2H-dibenzofuran-2-id-3-yl]isoquinoline;4-(2,6-dimethyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium (PubChem CID 176787626) has the molecular formula C57H48FIrN5O-2 and a molecular weight of 1030.26 g/mol. Its IUPAC name is 3-[7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2H-dibenzofuran-2-id-3-yl]isoquinoline;4-(2,6-dimethyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

Compound Name3-[7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2H-dibenzofuran-2-id-3-yl]isoquinoline;4-(2,6-dimethyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
PubChem CID176787626
Molecular FormulaC57H48FIrN5O-2
Molecular Weight1030.26 g/mol
Exact Mass1030.35
IUPAC Name3-[7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2H-dibenzofuran-2-id-3-yl]isoquinoline;4-(2,6-dimethyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
SMILESCC(C)(C)c1nc(-c2ccc3c(c2)oc2cc(-c4cc5ccccc5cn4)[c-]cc23)nc(C(C)(C)C)n1.Cc1cc(-c2ccccc2)cc(C)c1-c1ccnc(-c2[c-]cc(F)cc2)c1.[Ir]
InChIInChI=1S/C32H29N4O.C25H19FN.Ir/c1-31(2,3)29-34-28(35-30(36-29)32(4,5)6)21-12-14-24-23-13-11-20(16-26(23)37-27(24)17-21)25-15-19-9-7-8-10-22(19)18-33-25;1-17-14-22(19-6-4-3-5-7-19)15-18(2)25(17)21-12-13-27-24(16-21)20-8-10-23(26)11-9-20;/h7-10,12-18H,1-6H3;3-8,10-16H,1-2H3;/q2*-1;
InChIKeyQXYIUSJMFAFIFM-UHFFFAOYSA-N
XLogP14.68
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.26
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2H-dibenzofuran-2-id-3-yl]isoquinoline;4-(2,6-dimethyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-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

CID 176787585
CID 176787585
2-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166577647
iridium;4-methyl-2-(7-phenyl-2H-dibenzofuran-2-id-3-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578482
iridium;2-(7-naphthalen-1-yl-3H-dibenzofuran-3-id-2-yl)-4-phenylpyridine;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 169039406
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-2H-dibenzofuran-2-id-3-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]silane
CID 166578321
4-(2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-2H-dibenzofuran-2-id-3-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane
CID 169038685
2-[6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]phenol;iridium;2-[4-(4-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine
CID 171438645
2-(3H-dibenzofuran-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium
CID 164712144
1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775895
4-(2,6-dimethylphenyl)-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine
CID 172506710
iridium;2-(7-naphthalen-1-yl-3H-dibenzofuran-3-id-2-yl)-4-phenylpyridine;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 169038570
2,4-ditert-butyl-6-[6-[4-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-3-yl]-1,3,5-triazine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 170546335

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2H-dibenzofuran-2-id-3-yl]isoquinoline;4-(2,6-dimethyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium?
The IUPAC name of 3-[7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2H-dibenzofuran-2-id-3-yl]isoquinoline;4-(2,6-dimethyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium (CID 176787626) is 3-[7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2H-dibenzofuran-2-id-3-yl]isoquinoline;4-(2,6-dimethyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium.
What is the SMILES notation for 3-[7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2H-dibenzofuran-2-id-3-yl]isoquinoline;4-(2,6-dimethyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium?
The canonical SMILES for 3-[7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2H-dibenzofuran-2-id-3-yl]isoquinoline;4-(2,6-dimethyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium is CC(C)(C)c1nc(-c2ccc3c(c2)oc2cc(-c4cc5ccccc5cn4)[c-]cc23)nc(C(C)(C)C)n1.Cc1cc(-c2ccccc2)cc(C)c1-c1ccnc(-c2[c-]cc(F)cc2)c1.[Ir].
What is the InChIKey of 3-[7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2H-dibenzofuran-2-id-3-yl]isoquinoline;4-(2,6-dimethyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium?
The InChIKey is QXYIUSJMFAFIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N4O.C25H19FN.Ir/c1-31(2,3)29-34-28(35-30(36-29)32(4,5)6)21-12-14-24-23-13-11-20(16-26(23)37-27(24)17-21)25-15-19-9-7-8-10-22(19)18-33-25;1-17-14-22(19-6-4-3-5-7-19)15-18(2)25(17)21-12-13-27-24(16-21)20-8-10-23(26)11-9-20;/h7-10,12-18H,1-6H3;3-8,10-16H,1-2H3;/q2*-1;.
What are the key properties of 3-[7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2H-dibenzofuran-2-id-3-yl]isoquinoline;4-(2,6-dimethyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium?
3-[7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2H-dibenzofuran-2-id-3-yl]isoquinoline;4-(2,6-dimethyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 1030.26 g/mol, XLogP of 14.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2H-dibenzofuran-2-id-3-yl]isoquinoline;4-(2,6-dimethyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 176787626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).