2-(3H-dibenzofuran-3-id-4-yl)-4-(trifluoromethyl)pyridine;2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium

C40H29F3IrN2O2-2 — CID 153433195

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-4-(trifluoromethyl)pyridine;2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium
SMILESCCC1(CC)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.FC(F)(F)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir]
InChIInChI=1S/C22H20NO.C18H9F3NO.Ir/c1-3-22(4-2)17-11-5-6-13-19(17)24-20-14-9-10-16(21(20)22)18-12-7-8-15-23-18;19-18(20,21)11-8-9-22-15(10-11)14-6-3-5-13-12-4-1-2-7-16(12)23-17(13)14;/h5-9,11-15H,3-4H2,1-2H3;1-5,7-10H;/q2*-1;
InChIKeyUQWGBRGWECEGAG-UHFFFAOYSA-N
MW818.90 g/mol
LogP11.23
Rot. Bonds4

About 2-(3H-dibenzofuran-3-id-4-yl)-4-(trifluoromethyl)pyridine;2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium

2-(3H-dibenzofuran-3-id-4-yl)-4-(trifluoromethyl)pyridine;2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium (PubChem CID 153433195) has the molecular formula C40H29F3IrN2O2-2 and a molecular weight of 818.90 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-(trifluoromethyl)pyridine;2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-4-(trifluoromethyl)pyridine;2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium
PubChem CID153433195
Molecular FormulaC40H29F3IrN2O2-2
Molecular Weight818.90 g/mol
Exact Mass819.18
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-4-(trifluoromethyl)pyridine;2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium
SMILESCCC1(CC)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.FC(F)(F)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir]
InChIInChI=1S/C22H20NO.C18H9F3NO.Ir/c1-3-22(4-2)17-11-5-6-13-19(17)24-20-14-9-10-16(21(20)22)18-12-7-8-15-23-18;19-18(20,21)11-8-9-22-15(10-11)14-6-3-5-13-12-4-1-2-7-16(12)23-17(13)14;/h5-9,11-15H,3-4H2,1-2H3;1-5,7-10H;/q2*-1;
InChIKeyUQWGBRGWECEGAG-UHFFFAOYSA-N
XLogP11.23
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.90
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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US20240158379, Example 31
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Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-(trifluoromethyl)pyridine;2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-(trifluoromethyl)pyridine;2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium (CID 153433195) is 2-(3H-dibenzofuran-3-id-4-yl)-4-(trifluoromethyl)pyridine;2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-4-(trifluoromethyl)pyridine;2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-(trifluoromethyl)pyridine;2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium is CCC1(CC)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.FC(F)(F)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir].
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-4-(trifluoromethyl)pyridine;2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium?
The InChIKey is UQWGBRGWECEGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20NO.C18H9F3NO.Ir/c1-3-22(4-2)17-11-5-6-13-19(17)24-20-14-9-10-16(21(20)22)18-12-7-8-15-23-18;19-18(20,21)11-8-9-22-15(10-11)14-6-3-5-13-12-4-1-2-7-16(12)23-17(13)14;/h5-9,11-15H,3-4H2,1-2H3;1-5,7-10H;/q2*-1;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-4-(trifluoromethyl)pyridine;2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium?
2-(3H-dibenzofuran-3-id-4-yl)-4-(trifluoromethyl)pyridine;2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium has a molecular weight of 818.90 g/mol, XLogP of 11.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-4-(trifluoromethyl)pyridine;2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium is sourced from PubChem (CID 153433195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).