(Z)-4-hydroxy-5-[(6-phenyl-2-pyridinyl)methylphosphanyl]pent-3-en-2-one;iridium

C17H17IrNO2P- — CID 59517894

IUPAC(Z)-4-hydroxy-5-[(6-phenyl-2-pyridinyl)methylphosphanyl]pent-3-en-2-one;iridium
SMILESCC(=O)/C=C(\O)CPCc1cccc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C17H17NO2P.Ir/c1-13(19)10-16(20)12-21-11-15-8-5-9-17(18-15)14-6-3-2-4-7-14;/h2-6,8-10,20-21H,11-12H2,1H3;/q-1;/b16-10+;
InChIKeyCCJDQOZAPWHGOX-QFHYWFJHSA-N
MW490.52 g/mol
LogP3.76
Rot. Bonds6

About (Z)-4-hydroxy-5-[(6-phenyl-2-pyridinyl)methylphosphanyl]pent-3-en-2-one;iridium

(Z)-4-hydroxy-5-[(6-phenyl-2-pyridinyl)methylphosphanyl]pent-3-en-2-one;iridium (PubChem CID 59517894) has the molecular formula C17H17IrNO2P- and a molecular weight of 490.52 g/mol. Its IUPAC name is (Z)-4-hydroxy-5-[(6-phenyl-2-pyridinyl)methylphosphanyl]pent-3-en-2-one;iridium.

Molecular Properties

Compound Name(Z)-4-hydroxy-5-[(6-phenyl-2-pyridinyl)methylphosphanyl]pent-3-en-2-one;iridium
PubChem CID59517894
Molecular FormulaC17H17IrNO2P-
Molecular Weight490.52 g/mol
Exact Mass491.06
IUPAC Name(Z)-4-hydroxy-5-[(6-phenyl-2-pyridinyl)methylphosphanyl]pent-3-en-2-one;iridium
SMILESCC(=O)/C=C(\O)CPCc1cccc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C17H17NO2P.Ir/c1-13(19)10-16(20)12-21-11-15-8-5-9-17(18-15)14-6-3-2-4-7-14;/h2-6,8-10,20-21H,11-12H2,1H3;/q-1;/b16-10+;
InChIKeyCCJDQOZAPWHGOX-QFHYWFJHSA-N
XLogP3.76
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium
CID 59517933
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
(Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide
CID 153419171
iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine
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acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
4-hydroxypent-3-en-2-one;phenylbenzene;platinum(2+)
CID 158441264
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine
CID 155629104
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylselenopheno[3,2-b]pyridine
CID 166039650
2-phenyl-6-(2H-pyridin-2-id-6-ylmethyl)pyridine;platinum;yttrium
CID 59399308
bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(iridium);1-phenylisoquinoline;2-phenylpyridine
CID 158073617
(Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one
CID 154625724
6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 147243920

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-5-[(6-phenyl-2-pyridinyl)methylphosphanyl]pent-3-en-2-one;iridium?
The IUPAC name of (Z)-4-hydroxy-5-[(6-phenyl-2-pyridinyl)methylphosphanyl]pent-3-en-2-one;iridium (CID 59517894) is (Z)-4-hydroxy-5-[(6-phenyl-2-pyridinyl)methylphosphanyl]pent-3-en-2-one;iridium.
What is the SMILES notation for (Z)-4-hydroxy-5-[(6-phenyl-2-pyridinyl)methylphosphanyl]pent-3-en-2-one;iridium?
The canonical SMILES for (Z)-4-hydroxy-5-[(6-phenyl-2-pyridinyl)methylphosphanyl]pent-3-en-2-one;iridium is CC(=O)/C=C(\O)CPCc1cccc(-c2[c-]cccc2)n1.[Ir].
What is the InChIKey of (Z)-4-hydroxy-5-[(6-phenyl-2-pyridinyl)methylphosphanyl]pent-3-en-2-one;iridium?
The InChIKey is CCJDQOZAPWHGOX-QFHYWFJHSA-N. The full InChI is InChI=1S/C17H17NO2P.Ir/c1-13(19)10-16(20)12-21-11-15-8-5-9-17(18-15)14-6-3-2-4-7-14;/h2-6,8-10,20-21H,11-12H2,1H3;/q-1;/b16-10+;.
What are the key properties of (Z)-4-hydroxy-5-[(6-phenyl-2-pyridinyl)methylphosphanyl]pent-3-en-2-one;iridium?
(Z)-4-hydroxy-5-[(6-phenyl-2-pyridinyl)methylphosphanyl]pent-3-en-2-one;iridium has a molecular weight of 490.52 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-5-[(6-phenyl-2-pyridinyl)methylphosphanyl]pent-3-en-2-one;iridium is sourced from PubChem (CID 59517894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).