4-(4-tert-butylbenzene-6-id-1-yl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;4-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate

C73H65F7Ir2N4O5S3-4 — CID 158442063

About 4-(4-tert-butylbenzene-6-id-1-yl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;4-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate

4-(4-tert-butylbenzene-6-id-1-yl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;4-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate (PubChem CID 158442063) has the molecular formula C73H65F7Ir2N4O5S3-4 and a molecular weight of 1691.97 g/mol. Its IUPAC name is 4-(4-tert-butylbenzene-6-id-1-yl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;4-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 4-(4-tert-butylbenzene-6-id-1-yl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;4-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate
• PubChem CID: 158442063
• Molecular Formula: C73H65F7Ir2N4O5S3-4
• Molecular Weight: 1691.97 g/mol
• Exact Mass: 1692.33
• IUPAC Name: 4-(4-tert-butylbenzene-6-id-1-yl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;4-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate
• SMILES: CC(C)(C)c1c[c-]c(-c2nccc3sc(-c4ccc(F)cc4F)cc23)cc1.CC(C)(C)c1ccc(-c2nccc3sc(-c4ccc(F)cc4F)cc23)cc1.CO.CO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir]
• InChI: InChI=1S/C23H19F2NS.C23H18F2NS.2C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-23(2,3)15-6-4-14(5-7-15)22-18-13-21(27-20(18)10-11-26-22)17-9-8-16(24)12-19(17)25;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;2-1(3,4)8(5,6)7;2*1-2;;/h4-13H,1-3H3;4,6-13H,1-3H3;2*2-7,9H,1H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/p-1
• InChIKey: ZIXGSZRLXHADDQ-UHFFFAOYSA-M
• XLogP: 19.19
• TPSA: 149.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1691.97
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 4-(4-tert-butylbenzene-6-id-1-yl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;4-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate?

The IUPAC name of 4-(4-tert-butylbenzene-6-id-1-yl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;4-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate (CID 158442063) is 4-(4-tert-butylbenzene-6-id-1-yl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;4-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate.

What is the SMILES notation for 4-(4-tert-butylbenzene-6-id-1-yl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;4-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate?

The canonical SMILES for 4-(4-tert-butylbenzene-6-id-1-yl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;4-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate is CC(C)(C)c1c[c-]c(-c2nccc3sc(-c4ccc(F)cc4F)cc23)cc1.CC(C)(C)c1ccc(-c2nccc3sc(-c4ccc(F)cc4F)cc23)cc1.CO.CO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].

What is the InChIKey of 4-(4-tert-butylbenzene-6-id-1-yl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;4-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate?

The InChIKey is ZIXGSZRLXHADDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H19F2NS.C23H18F2NS.2C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-23(2,3)15-6-4-14(5-7-15)22-18-13-21(27-20(18)10-11-26-22)17-9-8-16(24)12-19(17)25;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;2-1(3,4)8(5,6)7;2*1-2;;/h4-13H,1-3H3;4,6-13H,1-3H3;2*2-7,9H,1H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/p-1.

What are the key properties of 4-(4-tert-butylbenzene-6-id-1-yl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;4-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate?

4-(4-tert-butylbenzene-6-id-1-yl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;4-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate has a molecular weight of 1691.97 g/mol, XLogP of 19.19, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylbenzene-6-id-1-yl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;4-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate is sourced from PubChem (CID 158442063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).