(Z)-4-hydroxypent-3-en-2-one;iridium;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol

C27H24F6IrNO4- — CID 58401562

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol
SMILESCC(=O)/C=C(/C)O.COc1c[c-]c(-c2cc(-c3c(C(F)(F)F)cc(C)cc3C(F)(F)F)ccn2)c(CO)c1.[Ir]
InChIInChI=1S/C22H16F6NO2.C5H8O2.Ir/c1-12-7-17(21(23,24)25)20(18(8-12)22(26,27)28)13-5-6-29-19(10-13)16-4-3-15(31-2)9-14(16)11-30;1-4(6)3-5(2)7;/h3,5-10,30H,11H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyBJLWGBGLXCSHEU-LWFKIUJUSA-N
MW732.70 g/mol
LogP7.10
Rot. Bonds5

About (Z)-4-hydroxypent-3-en-2-one;iridium;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol

(Z)-4-hydroxypent-3-en-2-one;iridium;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol (PubChem CID 58401562) has the molecular formula C27H24F6IrNO4- and a molecular weight of 732.70 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol
PubChem CID58401562
Molecular FormulaC27H24F6IrNO4-
Molecular Weight732.70 g/mol
Exact Mass733.12
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol
SMILESCC(=O)/C=C(/C)O.COc1c[c-]c(-c2cc(-c3c(C(F)(F)F)cc(C)cc3C(F)(F)F)ccn2)c(CO)c1.[Ir]
InChIInChI=1S/C22H16F6NO2.C5H8O2.Ir/c1-12-7-17(21(23,24)25)20(18(8-12)22(26,27)28)13-5-6-29-19(10-13)16-4-3-15(31-2)9-14(16)11-30;1-4(6)3-5(2)7;/h3,5-10,30H,11H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyBJLWGBGLXCSHEU-LWFKIUJUSA-N
XLogP7.10
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.70
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxypent-3-en-2-one;iridium;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol (CID 58401562) is (Z)-4-hydroxypent-3-en-2-one;iridium;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol is CC(=O)/C=C(/C)O.COc1c[c-]c(-c2cc(-c3c(C(F)(F)F)cc(C)cc3C(F)(F)F)ccn2)c(CO)c1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol?
The InChIKey is BJLWGBGLXCSHEU-LWFKIUJUSA-N. The full InChI is InChI=1S/C22H16F6NO2.C5H8O2.Ir/c1-12-7-17(21(23,24)25)20(18(8-12)22(26,27)28)13-5-6-29-19(10-13)16-4-3-15(31-2)9-14(16)11-30;1-4(6)3-5(2)7;/h3,5-10,30H,11H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol?
(Z)-4-hydroxypent-3-en-2-one;iridium;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol has a molecular weight of 732.70 g/mol, XLogP of 7.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol is sourced from PubChem (CID 58401562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).