4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-[2-[3-[3-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine

C45H34IrN2O2-2 — CID 149296201

IUPAC4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-[2-[3-[3-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine
SMILESCC(=O)C=C(C)O.[Ir].[c-]1ccccc1-c1ccc(-c2cccc(-c3cccc(-c4ccccc4-c4ccnc(-c5[c-]cccc5)c4)c3)c2)cn1
InChIInChI=1S/C40H26N2.C5H8O2.Ir/c1-3-11-29(12-4-1)39-22-21-36(28-42-39)33-17-9-15-31(25-33)32-16-10-18-34(26-32)37-19-7-8-20-38(37)35-23-24-41-40(27-35)30-13-5-2-6-14-30;1-4(6)3-5(2)7;/h1-11,13,15-28H;3,6H,1-2H3;/q-2;;
InChIKeySRVFQWKTLQMETE-UHFFFAOYSA-N
MW827.00 g/mol
LogP11.11
Rot. Bonds7

About 4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-[2-[3-[3-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine

4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-[2-[3-[3-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine (PubChem CID 149296201) has the molecular formula C45H34IrN2O2-2 and a molecular weight of 827.00 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-[2-[3-[3-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine.

Molecular Properties

Compound Name4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-[2-[3-[3-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine
PubChem CID149296201
Molecular FormulaC45H34IrN2O2-2
Molecular Weight827.00 g/mol
Exact Mass827.23
IUPAC Name4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-[2-[3-[3-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine
SMILESCC(=O)C=C(C)O.[Ir].[c-]1ccccc1-c1ccc(-c2cccc(-c3cccc(-c4ccccc4-c4ccnc(-c5[c-]cccc5)c4)c3)c2)cn1
InChIInChI=1S/C40H26N2.C5H8O2.Ir/c1-3-11-29(12-4-1)39-22-21-36(28-42-39)33-17-9-15-31(25-33)32-16-10-18-34(26-32)37-19-7-8-20-38(37)35-23-24-41-40(27-35)30-13-5-2-6-14-30;1-4(6)3-5(2)7;/h1-11,13,15-28H;3,6H,1-2H3;/q-2;;
InChIKeySRVFQWKTLQMETE-UHFFFAOYSA-N
XLogP11.11
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.00
LogP ≤ 511.11
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

(1E,4E)-1,5-bis(3-phenyl-2-pyridyl)penta-1,4-dien-3-one
CID 56955721
Bis[2-(1-isoquinolinyl)phenyl](2,2,6,6-tetramethyl-3,5-heptanedionato)iridium
CID 172907499
cobalt(3+);(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]pyridine)
CID 139198427
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
CID 139253798
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872557
2-[4-[2,6-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57873001
2-[3-Methyl-4-[2-methyl-6-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[4-[2-methyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;platinum(2+)
CID 58401567
(Z)-4-hydroxypent-3-en-2-one;2-[3-methyl-4-[2-methyl-6-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;platinum
CID 58401890
bis(10H-benzo[h]quinolin-10-ide);(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 59116203
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59356180
(Z)-4-hydroxypent-3-en-2-one;iridium;3-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 59476037
CID 59522728
CID 59522728

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-[2-[3-[3-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine?
The IUPAC name of 4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-[2-[3-[3-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine (CID 149296201) is 4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-[2-[3-[3-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine.
What is the SMILES notation for 4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-[2-[3-[3-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine?
The canonical SMILES for 4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-[2-[3-[3-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine is CC(=O)C=C(C)O.[Ir].[c-]1ccccc1-c1ccc(-c2cccc(-c3cccc(-c4ccccc4-c4ccnc(-c5[c-]cccc5)c4)c3)c2)cn1.
What is the InChIKey of 4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-[2-[3-[3-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine?
The InChIKey is SRVFQWKTLQMETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2.C5H8O2.Ir/c1-3-11-29(12-4-1)39-22-21-36(28-42-39)33-17-9-15-31(25-33)32-16-10-18-34(26-32)37-19-7-8-20-38(37)35-23-24-41-40(27-35)30-13-5-2-6-14-30;1-4(6)3-5(2)7;/h1-11,13,15-28H;3,6H,1-2H3;/q-2;;.
What are the key properties of 4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-[2-[3-[3-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine?
4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-[2-[3-[3-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine has a molecular weight of 827.00 g/mol, XLogP of 11.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-[2-[3-[3-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine is sourced from PubChem (CID 149296201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).