bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C35H36F4IrN2O4-2 — CID 58131660

About bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 58131660) has the molecular formula C35H36F4IrN2O4-2 and a molecular weight of 816.89 g/mol. Its IUPAC name is bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• PubChem CID: 58131660
• Molecular Formula: C35H36F4IrN2O4-2
• Molecular Weight: 816.89 g/mol
• Exact Mass: 817.23
• IUPAC Name: bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• SMILES: CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[Ir]
• InChI: InChI=1S/2C12H8F2NO.C11H20O2.Ir/c2*13-9-1-2-10(11(14)6-9)12-5-8(7-16)3-4-15-12;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*1,3-6,16H,7H2;7,12H,1-6H3;/q2*-1;;/b;;8-7-
• InChIKey: SBCZBFCFNBOSBW-JKSWPDJKSA-N
• XLogP: 7.73
• TPSA: 103.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.89
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
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 bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The IUPAC name of bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 58131660) is bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

What is the SMILES notation for bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The canonical SMILES for bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[Ir].

What is the InChIKey of bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The InChIKey is SBCZBFCFNBOSBW-JKSWPDJKSA-N. The full InChI is InChI=1S/2C12H8F2NO.C11H20O2.Ir/c2*13-9-1-2-10(11(14)6-9)12-5-8(7-16)3-4-15-12;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*1,3-6,16H,7H2;7,12H,1-6H3;/q2*-1;;/b;;8-7-;.

What are the key properties of bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 816.89 g/mol, XLogP of 7.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 58131660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).