bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium

C49H48IrN2O2-2 — CID 139253839

IUPACbis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CCC1(CC)c2ccccc2-c2c[c-]c(-c3ccccn3)cc21.CCC1(CC)c2ccccc2-c2c[c-]c(-c3ccccn3)cc21.[Ir]
InChIInChI=1S/2C22H20N.C5H8O2.Ir/c2*1-3-22(4-2)19-10-6-5-9-17(19)18-13-12-16(15-20(18)22)21-11-7-8-14-23-21;1-4(6)3-5(2)7;/h2*5-11,13-15H,3-4H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyCVNBHCXWRGRORK-DVACKJPTSA-N
MW889.15 g/mol
LogP12.31
Rot. Bonds7

About bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 139253839) has the molecular formula C49H48IrN2O2-2 and a molecular weight of 889.15 g/mol. Its IUPAC name is bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID139253839
Molecular FormulaC49H48IrN2O2-2
Molecular Weight889.15 g/mol
Exact Mass889.34
IUPAC Namebis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CCC1(CC)c2ccccc2-c2c[c-]c(-c3ccccn3)cc21.CCC1(CC)c2ccccc2-c2c[c-]c(-c3ccccn3)cc21.[Ir]
InChIInChI=1S/2C22H20N.C5H8O2.Ir/c2*1-3-22(4-2)19-10-6-5-9-17(19)18-13-12-16(15-20(18)22)21-11-7-8-14-23-21;1-4(6)3-5(2)7;/h2*5-11,13-15H,3-4H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyCVNBHCXWRGRORK-DVACKJPTSA-N
XLogP12.31
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.15
LogP ≤ 512.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

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(1E,4E)-1,5-bis(3-phenyl-2-pyridyl)penta-1,4-dien-3-one
CID 56955721
(1E,4E)-1,5-bis(1-isoquinolyl)penta-1,4-dien-3-one
CID 56955751
Bis[2-(1-isoquinolinyl)phenyl](2,2,6,6-tetramethyl-3,5-heptanedionato)iridium
CID 172907499
1,1'-(4,4'-Di-tert-butyl-6,6'-bis(3-fluoro-4-methylpyridin-2-yl)-[1,1'-biphenyl]-3,3'-diyl)bis(ethan-1-one)
CID 155908949
copper;bis((NE)-N-[phenyl(pyridin-4-yl)methylidene]hydroxylamine);bis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 168342571
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis((NE)-N-[phenyl(pyridin-4-yl)methylidene]hydroxylamine)
CID 168342572
2,5-Diphenyl-3,4-dipyridin-2-ylcyclopenta-2,4-dien-1-one
CID 12243742
Pyridyl phenyl ketone
CID 54352040
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 57872745
(Z)-4-hydroxypent-3-en-2-one;3-phenyl-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;platinum
CID 57872773

Frequently Asked Questions

What is the IUPAC name of bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 139253839) is bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CCC1(CC)c2ccccc2-c2c[c-]c(-c3ccccn3)cc21.CCC1(CC)c2ccccc2-c2c[c-]c(-c3ccccn3)cc21.[Ir].
What is the InChIKey of bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is CVNBHCXWRGRORK-DVACKJPTSA-N. The full InChI is InChI=1S/2C22H20N.C5H8O2.Ir/c2*1-3-22(4-2)19-10-6-5-9-17(19)18-13-12-16(15-20(18)22)21-11-7-8-14-23-21;1-4(6)3-5(2)7;/h2*5-11,13-15H,3-4H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 889.15 g/mol, XLogP of 12.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 139253839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).