(Z)-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hept-3-en-2-one;iridium

C18H18IrNO3- — CID 58107056

IUPAC(Z)-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hept-3-en-2-one;iridium
SMILESCC(=O)/C=C(\O)CC(C)c1cccc(Oc2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C18H18NO3.Ir/c1-13(11-15(21)12-14(2)20)17-9-6-10-18(19-17)22-16-7-4-3-5-8-16;/h3-7,9-10,12-13,21H,11H2,1-2H3;/q-1;/b15-12-;
InChIKeyYYZYCTYMBGIZTP-OBBOLZQKSA-N
MW488.56 g/mol
LogP4.20
Rot. Bonds6

About (Z)-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hept-3-en-2-one;iridium

(Z)-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hept-3-en-2-one;iridium (PubChem CID 58107056) has the molecular formula C18H18IrNO3- and a molecular weight of 488.56 g/mol. Its IUPAC name is (Z)-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hept-3-en-2-one;iridium.

Molecular Properties

Compound Name(Z)-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hept-3-en-2-one;iridium
PubChem CID58107056
Molecular FormulaC18H18IrNO3-
Molecular Weight488.56 g/mol
Exact Mass489.09
IUPAC Name(Z)-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hept-3-en-2-one;iridium
SMILESCC(=O)/C=C(\O)CC(C)c1cccc(Oc2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C18H18NO3.Ir/c1-13(11-15(21)12-14(2)20)17-9-6-10-18(19-17)22-16-7-4-3-5-8-16;/h3-7,9-10,12-13,21H,11H2,1-2H3;/q-1;/b15-12-;
InChIKeyYYZYCTYMBGIZTP-OBBOLZQKSA-N
XLogP4.20
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hept-3-en-2-one;iridium?
The IUPAC name of (Z)-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hept-3-en-2-one;iridium (CID 58107056) is (Z)-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hept-3-en-2-one;iridium.
What is the SMILES notation for (Z)-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hept-3-en-2-one;iridium?
The canonical SMILES for (Z)-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hept-3-en-2-one;iridium is CC(=O)/C=C(\O)CC(C)c1cccc(Oc2[c-]cccc2)n1.[Ir].
What is the InChIKey of (Z)-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hept-3-en-2-one;iridium?
The InChIKey is YYZYCTYMBGIZTP-OBBOLZQKSA-N. The full InChI is InChI=1S/C18H18NO3.Ir/c1-13(11-15(21)12-14(2)20)17-9-6-10-18(19-17)22-16-7-4-3-5-8-16;/h3-7,9-10,12-13,21H,11H2,1-2H3;/q-1;/b15-12-;.
What are the key properties of (Z)-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hept-3-en-2-one;iridium?
(Z)-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hept-3-en-2-one;iridium has a molecular weight of 488.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-6-[6-(phenoxy)-2-pyridinyl]hept-3-en-2-one;iridium is sourced from PubChem (CID 58107056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).