1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium

C30H23F6IrN2O4- — CID 58401668

About 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium

1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium (PubChem CID 58401668) has the molecular formula C30H23F6IrN2O4- and a molecular weight of 781.73 g/mol. Its IUPAC name is 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 58401668
• Molecular Formula: C30H23F6IrN2O4-
• Molecular Weight: 781.73 g/mol
• Exact Mass: 782.12
• IUPAC Name: 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
• SMILES: CNCc1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Oc2ccccc2)c1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir]
• InChI: InChI=1S/C25H21N2O2.C5H2F6O2.Ir/c1-26-18-19-14-15-27-24(16-19)23-13-12-22(28-20-8-4-2-5-9-20)17-25(23)29-21-10-6-3-7-11-21;6-4(7,8)2(12)1-3(13)5(9,10)11;/h2-12,14-17,26H,18H2,1H3;1,12H;/q-1;;/b;2-1-
• InChIKey: CEIIKKYWTHAGHE-FJOGWHKWSA-N
• XLogP: 7.97
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.73
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium (CID 58401668) is 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium is CNCc1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Oc2ccccc2)c1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir].

What is the InChIKey of 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is CEIIKKYWTHAGHE-FJOGWHKWSA-N. The full InChI is InChI=1S/C25H21N2O2.C5H2F6O2.Ir/c1-26-18-19-14-15-27-24(16-19)23-13-12-22(28-20-8-4-2-5-9-20)17-25(23)29-21-10-6-3-7-11-21;6-4(7,8)2(12)1-3(13)5(9,10)11;/h2-12,14-17,26H,18H2,1H3;1,12H;/q-1;;/b;2-1-;.

What are the key properties of 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?

1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 781.73 g/mol, XLogP of 7.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 58401668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).