(Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide

C26H29IrN3O2-2 — CID 153419171

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide
SMILESCC(=O)/C=C(/C)O.CC(C)(C[N-]Cc1ccccn1)c1cccc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C21H21N3.C5H8O2.Ir/c1-21(2,16-22-15-18-11-6-7-14-23-18)20-13-8-12-19(24-20)17-9-4-3-5-10-17;1-4(6)3-5(2)7;/h3-9,11-14H,15-16H2,1-2H3;3,6H,1-2H3;/q-2;;/b;4-3-;
InChIKeyKOGCLOFFNMBXJV-LWFKIUJUSA-N
MW607.75 g/mol
LogP5.83
Rot. Bonds7

About (Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide

(Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide (PubChem CID 153419171) has the molecular formula C26H29IrN3O2-2 and a molecular weight of 607.75 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide
PubChem CID153419171
Molecular FormulaC26H29IrN3O2-2
Molecular Weight607.75 g/mol
Exact Mass608.19
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide
SMILESCC(=O)/C=C(/C)O.CC(C)(C[N-]Cc1ccccn1)c1cccc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C21H21N3.C5H8O2.Ir/c1-21(2,16-22-15-18-11-6-7-14-23-18)20-13-8-12-19(24-20)17-9-4-3-5-10-17;1-4(6)3-5(2)7;/h3-9,11-14H,15-16H2,1-2H3;3,6H,1-2H3;/q-2;;/b;4-3-;
InChIKeyKOGCLOFFNMBXJV-LWFKIUJUSA-N
XLogP5.83
TPSA77.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 55.83
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

(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
(Z)-4-hydroxy-5-[(6-phenyl-2-pyridinyl)methylphosphanyl]pent-3-en-2-one;iridium
CID 59517894
(Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium
CID 59517933
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine
CID 59357334
5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
CID 160519862
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;4-phenylbenzo[f]isoquinoline
CID 59470234
pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine)
CID 158606000
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 159707573

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide (CID 153419171) is (Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide is CC(=O)/C=C(/C)O.CC(C)(C[N-]Cc1ccccn1)c1cccc(-c2[c-]cccc2)n1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide?
The InChIKey is KOGCLOFFNMBXJV-LWFKIUJUSA-N. The full InChI is InChI=1S/C21H21N3.C5H8O2.Ir/c1-21(2,16-22-15-18-11-6-7-14-23-18)20-13-8-12-19(24-20)17-9-4-3-5-10-17;1-4(6)3-5(2)7;/h3-9,11-14H,15-16H2,1-2H3;3,6H,1-2H3;/q-2;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide?
(Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide has a molecular weight of 607.75 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide is sourced from PubChem (CID 153419171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).