(Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium

C19H20IrNO3- — CID 59517933

IUPAC(Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium
SMILESCOC(C/C(O)=C/C(C)=O)Cc1cccc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C19H20NO3.Ir/c1-14(21)11-17(22)13-18(23-2)12-16-9-6-10-19(20-16)15-7-4-3-5-8-15;/h3-7,9-11,18,22H,12-13H2,1-2H3;/q-1;/b17-11+;
InChIKeyJCAXJTBJLWHVFU-SJDTYFKWSA-N
MW502.59 g/mol
LogP3.52
Rot. Bonds7

About (Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium

(Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium (PubChem CID 59517933) has the molecular formula C19H20IrNO3- and a molecular weight of 502.59 g/mol. Its IUPAC name is (Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium.

Molecular Properties

Compound Name(Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium
PubChem CID59517933
Molecular FormulaC19H20IrNO3-
Molecular Weight502.59 g/mol
Exact Mass503.11
IUPAC Name(Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium
SMILESCOC(C/C(O)=C/C(C)=O)Cc1cccc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C19H20NO3.Ir/c1-14(21)11-17(22)13-18(23-2)12-16-9-6-10-19(20-16)15-7-4-3-5-8-15;/h3-7,9-11,18,22H,12-13H2,1-2H3;/q-1;/b17-11+;
InChIKeyJCAXJTBJLWHVFU-SJDTYFKWSA-N
XLogP3.52
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.52
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-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one
CID 59517934
(Z)-4-hydroxy-5-[(6-phenyl-2-pyridinyl)methylphosphanyl]pent-3-en-2-one;iridium
CID 59517894
(Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide
CID 153419171
(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;2-phenylpyridine;rhodium
CID 58099744
iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine
CID 59357334
iridium(3+);2-(2-methylpropyl)-6-phenylpyridine;3-phenyl-1-phenylbenzene-6-ide
CID 140652480
4-hydroxypent-3-en-2-one;phenylbenzene;platinum(2+)
CID 158441264
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylselenopheno[3,2-b]pyridine
CID 166039650
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
(Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one
CID 154625724
(Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine
CID 155629226

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium?
The IUPAC name of (Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium (CID 59517933) is (Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium.
What is the SMILES notation for (Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium?
The canonical SMILES for (Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium is COC(C/C(O)=C/C(C)=O)Cc1cccc(-c2[c-]cccc2)n1.[Ir].
What is the InChIKey of (Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium?
The InChIKey is JCAXJTBJLWHVFU-SJDTYFKWSA-N. The full InChI is InChI=1S/C19H20NO3.Ir/c1-14(21)11-17(22)13-18(23-2)12-16-9-6-10-19(20-16)15-7-4-3-5-8-15;/h3-7,9-11,18,22H,12-13H2,1-2H3;/q-1;/b17-11+;.
What are the key properties of (Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium?
(Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium has a molecular weight of 502.59 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium is sourced from PubChem (CID 59517933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).