(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;N-methyl-1-[2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)-4-pyridinyl]methanamine

C30H23F6IrN2O3S- — CID 58401493

IUPAC(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;N-methyl-1-[2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)-4-pyridinyl]methanamine
SMILESCNCc1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Sc2ccccc2)c1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C25H21N2OS.C5H2F6O2.Ir/c1-26-18-19-14-15-27-24(16-19)23-13-12-21(28-20-8-4-2-5-9-20)17-25(23)29-22-10-6-3-7-11-22;6-4(7,8)2(12)1-3(13)5(9,10)11;/h2-12,14-17,26H,18H2,1H3;1,12H;/q-1;;/b;2-1-;
InChIKeyUHIKRTSQGUGJBG-FJOGWHKWSA-N
MW797.80 g/mol
LogP8.33
Rot. Bonds8

About (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;N-methyl-1-[2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)-4-pyridinyl]methanamine

(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;N-methyl-1-[2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)-4-pyridinyl]methanamine (PubChem CID 58401493) has the molecular formula C30H23F6IrN2O3S- and a molecular weight of 797.80 g/mol. Its IUPAC name is (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;N-methyl-1-[2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)-4-pyridinyl]methanamine.

Molecular Properties

Compound Name(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;N-methyl-1-[2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)-4-pyridinyl]methanamine
PubChem CID58401493
Molecular FormulaC30H23F6IrN2O3S-
Molecular Weight797.80 g/mol
Exact Mass798.10
IUPAC Name(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;N-methyl-1-[2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)-4-pyridinyl]methanamine
SMILESCNCc1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Sc2ccccc2)c1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C25H21N2OS.C5H2F6O2.Ir/c1-26-18-19-14-15-27-24(16-19)23-13-12-21(28-20-8-4-2-5-9-20)17-25(23)29-22-10-6-3-7-11-22;6-4(7,8)2(12)1-3(13)5(9,10)11;/h2-12,14-17,26H,18H2,1H3;1,12H;/q-1;;/b;2-1-;
InChIKeyUHIKRTSQGUGJBG-FJOGWHKWSA-N
XLogP8.33
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.80
LogP ≤ 58.33
H-Bond Donors ≤ 52
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'}

Analyze (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;N-methyl-1-[2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)-4-pyridinyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;N-methyl-1-[2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)-4-pyridinyl]methanamine?
The IUPAC name of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;N-methyl-1-[2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)-4-pyridinyl]methanamine (CID 58401493) is (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;N-methyl-1-[2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)-4-pyridinyl]methanamine.
What is the SMILES notation for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;N-methyl-1-[2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)-4-pyridinyl]methanamine?
The canonical SMILES for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;N-methyl-1-[2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)-4-pyridinyl]methanamine is CNCc1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Sc2ccccc2)c1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir].
What is the InChIKey of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;N-methyl-1-[2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)-4-pyridinyl]methanamine?
The InChIKey is UHIKRTSQGUGJBG-FJOGWHKWSA-N. The full InChI is InChI=1S/C25H21N2OS.C5H2F6O2.Ir/c1-26-18-19-14-15-27-24(16-19)23-13-12-21(28-20-8-4-2-5-9-20)17-25(23)29-22-10-6-3-7-11-22;6-4(7,8)2(12)1-3(13)5(9,10)11;/h2-12,14-17,26H,18H2,1H3;1,12H;/q-1;;/b;2-1-;.
What are the key properties of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;N-methyl-1-[2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)-4-pyridinyl]methanamine?
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;N-methyl-1-[2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)-4-pyridinyl]methanamine has a molecular weight of 797.80 g/mol, XLogP of 8.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;N-methyl-1-[2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)-4-pyridinyl]methanamine is sourced from PubChem (CID 58401493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).