deuterio(fluoro)methane;bis(iridium);methanol;bis(2-phenylpyridine);8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate

C76H66F4Ir2N6O7S-4 — CID 158581070

About deuterio(fluoro)methane;bis(iridium);methanol;bis(2-phenylpyridine);8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate

deuterio(fluoro)methane;bis(iridium);methanol;bis(2-phenylpyridine);8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate (PubChem CID 158581070) has the molecular formula C76H66F4Ir2N6O7S-4 and a molecular weight of 1668.90 g/mol. Its IUPAC name is deuterio(fluoro)methane;bis(iridium);methanol;bis(2-phenylpyridine);8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: deuterio(fluoro)methane;bis(iridium);methanol;bis(2-phenylpyridine);8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate
• PubChem CID: 158581070
• Molecular Formula: C76H66F4Ir2N6O7S-4
• Molecular Weight: 1668.90 g/mol
• Exact Mass: 1669.40
• IUPAC Name: deuterio(fluoro)methane;bis(iridium);methanol;bis(2-phenylpyridine);8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate
• SMILES: CC(C)c1ccc2c(n1)oc1c(-c3cc(-c4ccccc4)ccn3)[c-]ccc12.CC(C)c1ccc2c(n1)oc1c(-c3cc(-c4ccccc4)ccn3)cccc12.CO.CO.O=S(=O)([O-])C(F)(F)F.[2H]CF.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C25H20N2O.C25H19N2O.2C11H8N.CHF3O3S.CH3F.2CH4O.2Ir/c2*1-16(2)22-12-11-20-19-9-6-10-21(24(19)28-25(20)27-22)23-15-18(13-14-26-23)17-7-4-3-5-8-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;3*1-2;;/h3-16H,1-2H3;3-9,11-16H,1-2H3;2*1-6,8-9H;(H,5,6,7);1H3;2*2H,1H3;;/q;3*-1;;;;;;/p-1/i;;;;;1D
• InChIKey: WIOQFHNPYILLSV-GOOKBYQXSA-M
• XLogP: 18.41
• TPSA: 201.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1668.90
LogP ≤ 5	18.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;bis(iridium);methanol;bis(2-phenylpyridine);8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate?

The IUPAC name of deuterio(fluoro)methane;bis(iridium);methanol;bis(2-phenylpyridine);8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate (CID 158581070) is deuterio(fluoro)methane;bis(iridium);methanol;bis(2-phenylpyridine);8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate.

What is the SMILES notation for deuterio(fluoro)methane;bis(iridium);methanol;bis(2-phenylpyridine);8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate?

The canonical SMILES for deuterio(fluoro)methane;bis(iridium);methanol;bis(2-phenylpyridine);8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate is CC(C)c1ccc2c(n1)oc1c(-c3cc(-c4ccccc4)ccn3)[c-]ccc12.CC(C)c1ccc2c(n1)oc1c(-c3cc(-c4ccccc4)ccn3)cccc12.CO.CO.O=S(=O)([O-])C(F)(F)F.[2H]CF.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of deuterio(fluoro)methane;bis(iridium);methanol;bis(2-phenylpyridine);8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate?

The InChIKey is WIOQFHNPYILLSV-GOOKBYQXSA-M. The full InChI is InChI=1S/C25H20N2O.C25H19N2O.2C11H8N.CHF3O3S.CH3F.2CH4O.2Ir/c2*1-16(2)22-12-11-20-19-9-6-10-21(24(19)28-25(20)27-22)23-15-18(13-14-26-23)17-7-4-3-5-8-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;3*1-2;;/h3-16H,1-2H3;3-9,11-16H,1-2H3;2*1-6,8-9H;(H,5,6,7);1H3;2*2H,1H3;;/q;3*-1;;;;;;/p-1/i;;;;;1D;;;;.

What are the key properties of deuterio(fluoro)methane;bis(iridium);methanol;bis(2-phenylpyridine);8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate?

deuterio(fluoro)methane;bis(iridium);methanol;bis(2-phenylpyridine);8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate has a molecular weight of 1668.90 g/mol, XLogP of 18.41, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(fluoro)methane;bis(iridium);methanol;bis(2-phenylpyridine);8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(4-phenyl-2-pyridinyl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate is sourced from PubChem (CID 158581070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).