bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);iridium;2,2,6,6-tetramethylheptane-3,5-dione

C35H36F4IrN2O4-2 — CID 58219912

IUPACbis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);iridium;2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(C)(C)C(=O)CC(=O)C(C)(C)C.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[Ir]
InChIInChI=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;7H2,1-6H3;/q2*-1;;
InChIKeyACNPGDJWWZSGAQ-UHFFFAOYSA-N
MW816.89 g/mol
LogP7.24
Rot. Bonds6

About bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);iridium;2,2,6,6-tetramethylheptane-3,5-dione

bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);iridium;2,2,6,6-tetramethylheptane-3,5-dione (PubChem CID 58219912) 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);iridium;2,2,6,6-tetramethylheptane-3,5-dione.

Molecular Properties

Compound Namebis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);iridium;2,2,6,6-tetramethylheptane-3,5-dione
PubChem CID58219912
Molecular FormulaC35H36F4IrN2O4-2
Molecular Weight816.89 g/mol
Exact Mass817.23
IUPAC Namebis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);iridium;2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(C)(C)C(=O)CC(=O)C(C)(C)C.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[Ir]
InChIInChI=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;7H2,1-6H3;/q2*-1;;
InChIKeyACNPGDJWWZSGAQ-UHFFFAOYSA-N
XLogP7.24
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.89
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);iridium;2,2,6,6-tetramethylheptane-3,5-dione?
The IUPAC name of bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);iridium;2,2,6,6-tetramethylheptane-3,5-dione (CID 58219912) is bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);iridium;2,2,6,6-tetramethylheptane-3,5-dione.
What is the SMILES notation for bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);iridium;2,2,6,6-tetramethylheptane-3,5-dione?
The canonical SMILES for bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);iridium;2,2,6,6-tetramethylheptane-3,5-dione is CC(C)(C)C(=O)CC(=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);iridium;2,2,6,6-tetramethylheptane-3,5-dione?
The InChIKey is ACNPGDJWWZSGAQ-UHFFFAOYSA-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;7H2,1-6H3;/q2*-1;;.
What are the key properties of bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);iridium;2,2,6,6-tetramethylheptane-3,5-dione?
bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);iridium;2,2,6,6-tetramethylheptane-3,5-dione has a molecular weight of 816.89 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 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);iridium;2,2,6,6-tetramethylheptane-3,5-dione is sourced from PubChem (CID 58219912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).