2-(4,7-dimethyl-2H-dibenzofuran-2-id-3-yl)-4-phenyl-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine

C37H25F3IrN2O-2 — CID 169301510

IUPAC2-(4,7-dimethyl-2H-dibenzofuran-2-id-3-yl)-4-phenyl-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
SMILESCc1ccc2c(c1)oc1c(C)c(-c3cc(-c4ccccc4)c(C(F)(F)F)cn3)[c-]cc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H17F3NO.C11H8N.Ir/c1-15-8-9-19-20-11-10-18(16(2)25(20)31-24(19)12-15)23-13-21(17-6-4-3-5-7-17)22(14-30-23)26(27,28)29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9,11-14H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyPVNOXBNLCVYJBY-UHFFFAOYSA-N
MW762.83 g/mol
LogP10.30
Rot. Bonds3

About 2-(4,7-dimethyl-2H-dibenzofuran-2-id-3-yl)-4-phenyl-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine

2-(4,7-dimethyl-2H-dibenzofuran-2-id-3-yl)-4-phenyl-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine (PubChem CID 169301510) has the molecular formula C37H25F3IrN2O-2 and a molecular weight of 762.83 g/mol. Its IUPAC name is 2-(4,7-dimethyl-2H-dibenzofuran-2-id-3-yl)-4-phenyl-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-(4,7-dimethyl-2H-dibenzofuran-2-id-3-yl)-4-phenyl-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
PubChem CID169301510
Molecular FormulaC37H25F3IrN2O-2
Molecular Weight762.83 g/mol
Exact Mass763.16
IUPAC Name2-(4,7-dimethyl-2H-dibenzofuran-2-id-3-yl)-4-phenyl-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
SMILESCc1ccc2c(c1)oc1c(C)c(-c3cc(-c4ccccc4)c(C(F)(F)F)cn3)[c-]cc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H17F3NO.C11H8N.Ir/c1-15-8-9-19-20-11-10-18(16(2)25(20)31-24(19)12-15)23-13-21(17-6-4-3-5-7-17)22(14-30-23)26(27,28)29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9,11-14H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyPVNOXBNLCVYJBY-UHFFFAOYSA-N
XLogP10.30
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.83
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 10338609
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CID 134142008
N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]dibenzofuran-3-carboxamide
CID 134150726
US20240158379, Example 31
CID 135163579
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6,6'-(4,4'-Di-tert-butyl-5,5'-di(furan-2-yl)-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908925
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CID 59500175
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CID 66687355
1-Phenyl-[1]benzofuro[3,2-c]pyridine
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CID 9824828
1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9912208
1-Cyclohexyl-4-[5-(5-fluoro-2-methyl-1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-2-pyridin-2-ylbutan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-(4,7-dimethyl-2H-dibenzofuran-2-id-3-yl)-4-phenyl-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine?
The IUPAC name of 2-(4,7-dimethyl-2H-dibenzofuran-2-id-3-yl)-4-phenyl-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine (CID 169301510) is 2-(4,7-dimethyl-2H-dibenzofuran-2-id-3-yl)-4-phenyl-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 2-(4,7-dimethyl-2H-dibenzofuran-2-id-3-yl)-4-phenyl-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 2-(4,7-dimethyl-2H-dibenzofuran-2-id-3-yl)-4-phenyl-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine is Cc1ccc2c(c1)oc1c(C)c(-c3cc(-c4ccccc4)c(C(F)(F)F)cn3)[c-]cc12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(4,7-dimethyl-2H-dibenzofuran-2-id-3-yl)-4-phenyl-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine?
The InChIKey is PVNOXBNLCVYJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3NO.C11H8N.Ir/c1-15-8-9-19-20-11-10-18(16(2)25(20)31-24(19)12-15)23-13-21(17-6-4-3-5-7-17)22(14-30-23)26(27,28)29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9,11-14H,1-2H3;1-6,8-9H;/q2*-1;.
What are the key properties of 2-(4,7-dimethyl-2H-dibenzofuran-2-id-3-yl)-4-phenyl-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine?
2-(4,7-dimethyl-2H-dibenzofuran-2-id-3-yl)-4-phenyl-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine has a molecular weight of 762.83 g/mol, XLogP of 10.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7-dimethyl-2H-dibenzofuran-2-id-3-yl)-4-phenyl-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 169301510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).