(Z)-4-hydroxypent-3-en-2-one;iridium;(6-isoquinolin-1-yl-2-pyridinyl)oxymethyl-(pyridin-2-ylmethyl)azanide

C26H25IrN4O3- — CID 153419177

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;(6-isoquinolin-1-yl-2-pyridinyl)oxymethyl-(pyridin-2-ylmethyl)azanide
SMILESCC(=O)/C=C(/C)O.[Ir].c1ccc(C[N-]COc2cccc(-c3nccc4ccccc34)n2)nc1
InChIInChI=1S/C21H17N4O.C5H8O2.Ir/c1-2-8-18-16(6-1)11-13-24-21(18)19-9-5-10-20(25-19)26-15-22-14-17-7-3-4-12-23-17;1-4(6)3-5(2)7;/h1-13H,14-15H2;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCHQUYGGEOYKCDW-LWFKIUJUSA-N
MW633.73 g/mol
LogP5.64
Rot. Bonds7

About (Z)-4-hydroxypent-3-en-2-one;iridium;(6-isoquinolin-1-yl-2-pyridinyl)oxymethyl-(pyridin-2-ylmethyl)azanide

(Z)-4-hydroxypent-3-en-2-one;iridium;(6-isoquinolin-1-yl-2-pyridinyl)oxymethyl-(pyridin-2-ylmethyl)azanide (PubChem CID 153419177) has the molecular formula C26H25IrN4O3- and a molecular weight of 633.73 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;(6-isoquinolin-1-yl-2-pyridinyl)oxymethyl-(pyridin-2-ylmethyl)azanide.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;(6-isoquinolin-1-yl-2-pyridinyl)oxymethyl-(pyridin-2-ylmethyl)azanide
PubChem CID153419177
Molecular FormulaC26H25IrN4O3-
Molecular Weight633.73 g/mol
Exact Mass634.16
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;(6-isoquinolin-1-yl-2-pyridinyl)oxymethyl-(pyridin-2-ylmethyl)azanide
SMILESCC(=O)/C=C(/C)O.[Ir].c1ccc(C[N-]COc2cccc(-c3nccc4ccccc34)n2)nc1
InChIInChI=1S/C21H17N4O.C5H8O2.Ir/c1-2-8-18-16(6-1)11-13-24-21(18)19-9-5-10-20(25-19)26-15-22-14-17-7-3-4-12-23-17;1-4(6)3-5(2)7;/h1-13H,14-15H2;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCHQUYGGEOYKCDW-LWFKIUJUSA-N
XLogP5.64
TPSA99.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.73
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-hydroxypent-3-en-2-one;iridium;(6-isoquinolin-1-yl-2-pyridinyl)oxymethyl-(pyridin-2-ylmethyl)azanide?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;(6-isoquinolin-1-yl-2-pyridinyl)oxymethyl-(pyridin-2-ylmethyl)azanide (CID 153419177) is (Z)-4-hydroxypent-3-en-2-one;iridium;(6-isoquinolin-1-yl-2-pyridinyl)oxymethyl-(pyridin-2-ylmethyl)azanide.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;(6-isoquinolin-1-yl-2-pyridinyl)oxymethyl-(pyridin-2-ylmethyl)azanide?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;(6-isoquinolin-1-yl-2-pyridinyl)oxymethyl-(pyridin-2-ylmethyl)azanide is CC(=O)/C=C(/C)O.[Ir].c1ccc(C[N-]COc2cccc(-c3nccc4ccccc34)n2)nc1.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;(6-isoquinolin-1-yl-2-pyridinyl)oxymethyl-(pyridin-2-ylmethyl)azanide?
The InChIKey is CHQUYGGEOYKCDW-LWFKIUJUSA-N. The full InChI is InChI=1S/C21H17N4O.C5H8O2.Ir/c1-2-8-18-16(6-1)11-13-24-21(18)19-9-5-10-20(25-19)26-15-22-14-17-7-3-4-12-23-17;1-4(6)3-5(2)7;/h1-13H,14-15H2;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;(6-isoquinolin-1-yl-2-pyridinyl)oxymethyl-(pyridin-2-ylmethyl)azanide?
(Z)-4-hydroxypent-3-en-2-one;iridium;(6-isoquinolin-1-yl-2-pyridinyl)oxymethyl-(pyridin-2-ylmethyl)azanide has a molecular weight of 633.73 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;(6-isoquinolin-1-yl-2-pyridinyl)oxymethyl-(pyridin-2-ylmethyl)azanide is sourced from PubChem (CID 153419177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).