2-(4H-dibenzofuran-4-id-3-yl)pyridine;bis(iridium);methanol;tris(2-phenylpyridine);triethyl-(3-pyridin-2-yldibenzofuran-1-yl)silane;trifluoromethanesulfonic acid

C76H68F3Ir2N5O7SSi-4 — CID 160665018

IUPAC2-(4H-dibenzofuran-4-id-3-yl)pyridine;bis(iridium);methanol;tris(2-phenylpyridine);triethyl-(3-pyridin-2-yldibenzofuran-1-yl)silane;trifluoromethanesulfonic acid
SMILESCC[Si](CC)(CC)c1cc(-c2ccccn2)cc2oc3ccccc3c12.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1c(-c2ccccn2)ccc2c1oc1ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H25NOSi.C17H10NO.3C11H8N.CHF3O3S.2CH4O.2Ir/c1-4-26(5-2,6-3)22-16-17(19-12-9-10-14-24-19)15-21-23(22)18-11-7-8-13-20(18)25-21;1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h7-16H,4-6H2,1-3H3;1-10H;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;
InChIKeyHWZWSPWPSIWPRI-UHFFFAOYSA-N
MW1664.99 g/mol
LogP18.06
Rot. Bonds9

About 2-(4H-dibenzofuran-4-id-3-yl)pyridine;bis(iridium);methanol;tris(2-phenylpyridine);triethyl-(3-pyridin-2-yldibenzofuran-1-yl)silane;trifluoromethanesulfonic acid

2-(4H-dibenzofuran-4-id-3-yl)pyridine;bis(iridium);methanol;tris(2-phenylpyridine);triethyl-(3-pyridin-2-yldibenzofuran-1-yl)silane;trifluoromethanesulfonic acid (PubChem CID 160665018) has the molecular formula C76H68F3Ir2N5O7SSi-4 and a molecular weight of 1664.99 g/mol. Its IUPAC name is 2-(4H-dibenzofuran-4-id-3-yl)pyridine;bis(iridium);methanol;tris(2-phenylpyridine);triethyl-(3-pyridin-2-yldibenzofuran-1-yl)silane;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-(4H-dibenzofuran-4-id-3-yl)pyridine;bis(iridium);methanol;tris(2-phenylpyridine);triethyl-(3-pyridin-2-yldibenzofuran-1-yl)silane;trifluoromethanesulfonic acid
PubChem CID160665018
Molecular FormulaC76H68F3Ir2N5O7SSi-4
Molecular Weight1664.99 g/mol
Exact Mass1665.38
IUPAC Name2-(4H-dibenzofuran-4-id-3-yl)pyridine;bis(iridium);methanol;tris(2-phenylpyridine);triethyl-(3-pyridin-2-yldibenzofuran-1-yl)silane;trifluoromethanesulfonic acid
SMILESCC[Si](CC)(CC)c1cc(-c2ccccn2)cc2oc3ccccc3c12.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1c(-c2ccccn2)ccc2c1oc1ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H25NOSi.C17H10NO.3C11H8N.CHF3O3S.2CH4O.2Ir/c1-4-26(5-2,6-3)22-16-17(19-12-9-10-14-24-19)15-21-23(22)18-11-7-8-13-20(18)25-21;1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h7-16H,4-6H2,1-3H3;1-10H;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;
InChIKeyHWZWSPWPSIWPRI-UHFFFAOYSA-N
XLogP18.06
TPSA185.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001664.99
LogP ≤ 518.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4H-dibenzofuran-4-id-3-yl)pyridine;bis(iridium);methanol;tris(2-phenylpyridine);triethyl-(3-pyridin-2-yldibenzofuran-1-yl)silane;trifluoromethanesulfonic acid?
The IUPAC name of 2-(4H-dibenzofuran-4-id-3-yl)pyridine;bis(iridium);methanol;tris(2-phenylpyridine);triethyl-(3-pyridin-2-yldibenzofuran-1-yl)silane;trifluoromethanesulfonic acid (CID 160665018) is 2-(4H-dibenzofuran-4-id-3-yl)pyridine;bis(iridium);methanol;tris(2-phenylpyridine);triethyl-(3-pyridin-2-yldibenzofuran-1-yl)silane;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-(4H-dibenzofuran-4-id-3-yl)pyridine;bis(iridium);methanol;tris(2-phenylpyridine);triethyl-(3-pyridin-2-yldibenzofuran-1-yl)silane;trifluoromethanesulfonic acid?
The canonical SMILES for 2-(4H-dibenzofuran-4-id-3-yl)pyridine;bis(iridium);methanol;tris(2-phenylpyridine);triethyl-(3-pyridin-2-yldibenzofuran-1-yl)silane;trifluoromethanesulfonic acid is CC[Si](CC)(CC)c1cc(-c2ccccn2)cc2oc3ccccc3c12.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1c(-c2ccccn2)ccc2c1oc1ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(4H-dibenzofuran-4-id-3-yl)pyridine;bis(iridium);methanol;tris(2-phenylpyridine);triethyl-(3-pyridin-2-yldibenzofuran-1-yl)silane;trifluoromethanesulfonic acid?
The InChIKey is HWZWSPWPSIWPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NOSi.C17H10NO.3C11H8N.CHF3O3S.2CH4O.2Ir/c1-4-26(5-2,6-3)22-16-17(19-12-9-10-14-24-19)15-21-23(22)18-11-7-8-13-20(18)25-21;1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h7-16H,4-6H2,1-3H3;1-10H;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;.
What are the key properties of 2-(4H-dibenzofuran-4-id-3-yl)pyridine;bis(iridium);methanol;tris(2-phenylpyridine);triethyl-(3-pyridin-2-yldibenzofuran-1-yl)silane;trifluoromethanesulfonic acid?
2-(4H-dibenzofuran-4-id-3-yl)pyridine;bis(iridium);methanol;tris(2-phenylpyridine);triethyl-(3-pyridin-2-yldibenzofuran-1-yl)silane;trifluoromethanesulfonic acid has a molecular weight of 1664.99 g/mol, XLogP of 18.06, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-dibenzofuran-4-id-3-yl)pyridine;bis(iridium);methanol;tris(2-phenylpyridine);triethyl-(3-pyridin-2-yldibenzofuran-1-yl)silane;trifluoromethanesulfonic acid is sourced from PubChem (CID 160665018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).