(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-pyridin-2-yl-3H-fluoren-3-id-9-one)

C41H28IrN2O4-2 — CID 139253837

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-pyridin-2-yl-3H-fluoren-3-id-9-one)
SMILESCC(=O)/C=C(/C)O.O=C1c2cc(-c3ccccn3)[c-]cc2-c2ccccc21.O=C1c2cc(-c3ccccn3)[c-]cc2-c2ccccc21.[Ir]
InChIInChI=1S/2C18H10NO.C5H8O2.Ir/c2*20-18-15-6-2-1-5-13(15)14-9-8-12(11-16(14)18)17-7-3-4-10-19-17;1-4(6)3-5(2)7;/h2*1-7,9-11H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyUMBRAWAIQQXNIL-DVACKJPTSA-N
MW804.90 g/mol
LogP8.56
Rot. Bonds3

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-pyridin-2-yl-3H-fluoren-3-id-9-one)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-pyridin-2-yl-3H-fluoren-3-id-9-one) (PubChem CID 139253837) has the molecular formula C41H28IrN2O4-2 and a molecular weight of 804.90 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-pyridin-2-yl-3H-fluoren-3-id-9-one).

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-pyridin-2-yl-3H-fluoren-3-id-9-one)
PubChem CID139253837
Molecular FormulaC41H28IrN2O4-2
Molecular Weight804.90 g/mol
Exact Mass805.17
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-pyridin-2-yl-3H-fluoren-3-id-9-one)
SMILESCC(=O)/C=C(/C)O.O=C1c2cc(-c3ccccn3)[c-]cc2-c2ccccc21.O=C1c2cc(-c3ccccn3)[c-]cc2-c2ccccc21.[Ir]
InChIInChI=1S/2C18H10NO.C5H8O2.Ir/c2*20-18-15-6-2-1-5-13(15)14-9-8-12(11-16(14)18)17-7-3-4-10-19-17;1-4(6)3-5(2)7;/h2*1-7,9-11H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyUMBRAWAIQQXNIL-DVACKJPTSA-N
XLogP8.56
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.90
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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CID 656732
1(2H)-Naphthalenone, 3,4-dihydro-2-(2-pyridylmethylene)-
CID 5702960
(4E)-2-(3,4-dimethylphenyl)-4-{[(pyridin-2-ylmethyl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione
CID 1846600
(4E)-2-(4-methylphenyl)-4-{[(pyridin-2-ylmethyl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione
CID 1846755
(4E)-2-phenyl-4-{[(pyridin-2-ylmethyl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione
CID 1942455
1-Phenyl-2-(3-pyridin-2-yl-isoquinolin-1-yl)-ethanone
CID 10639706
2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-(9-oxofluoren-2-yl)acetamide
CID 127024930
10,10-Bis[(2-methyl-4-pyridinyl)methyl]anthracen-9-one
CID 155519172
2-(Pyridin-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 26160
2-Methyl-1-phenyl-4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butan-1-one
CID 238484
1-Phenyl-4-(pyridin-2-yl)-2-[2-(pyridin-2-yl)ethyl]butan-1-one
CID 238483
(4E)-2-(3-methylphenyl)-4-{[(pyridin-2-ylmethyl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione
CID 1947195

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-pyridin-2-yl-3H-fluoren-3-id-9-one)?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-pyridin-2-yl-3H-fluoren-3-id-9-one) (CID 139253837) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-pyridin-2-yl-3H-fluoren-3-id-9-one).
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-pyridin-2-yl-3H-fluoren-3-id-9-one)?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-pyridin-2-yl-3H-fluoren-3-id-9-one) is CC(=O)/C=C(/C)O.O=C1c2cc(-c3ccccn3)[c-]cc2-c2ccccc21.O=C1c2cc(-c3ccccn3)[c-]cc2-c2ccccc21.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-pyridin-2-yl-3H-fluoren-3-id-9-one)?
The InChIKey is UMBRAWAIQQXNIL-DVACKJPTSA-N. The full InChI is InChI=1S/2C18H10NO.C5H8O2.Ir/c2*20-18-15-6-2-1-5-13(15)14-9-8-12(11-16(14)18)17-7-3-4-10-19-17;1-4(6)3-5(2)7;/h2*1-7,9-11H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-pyridin-2-yl-3H-fluoren-3-id-9-one)?
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-pyridin-2-yl-3H-fluoren-3-id-9-one) has a molecular weight of 804.90 g/mol, XLogP of 8.56, 3 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;bis(2-pyridin-2-yl-3H-fluoren-3-id-9-one) is sourced from PubChem (CID 139253837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).