(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-phenyl-8-(trifluoromethyl)benzo[h]isoquinoline;iridium

C41H43F3IrNO2- — CID 155620622

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-phenyl-8-(trifluoromethyl)benzo[h]isoquinoline;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(-c4ccccc4)c4cc(C(F)(F)F)ccc4c23)cc(C)c1.[Ir]
InChIInChI=1S/C28H19F3N.C13H24O2.Ir/c1-17-12-18(2)14-21(13-17)27-26-20(10-11-32-27)15-24(19-6-4-3-5-7-19)25-16-22(28(29,30)31)8-9-23(25)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-13,15-16H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySJTYLTREAXGJJU-DZTQYQPZSA-N
MW831.01 g/mol
LogP12.03
Rot. Bonds9

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-phenyl-8-(trifluoromethyl)benzo[h]isoquinoline;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-phenyl-8-(trifluoromethyl)benzo[h]isoquinoline;iridium (PubChem CID 155620622) has the molecular formula C41H43F3IrNO2- and a molecular weight of 831.01 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-phenyl-8-(trifluoromethyl)benzo[h]isoquinoline;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-phenyl-8-(trifluoromethyl)benzo[h]isoquinoline;iridium
PubChem CID155620622
Molecular FormulaC41H43F3IrNO2-
Molecular Weight831.01 g/mol
Exact Mass831.29
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-phenyl-8-(trifluoromethyl)benzo[h]isoquinoline;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(-c4ccccc4)c4cc(C(F)(F)F)ccc4c23)cc(C)c1.[Ir]
InChIInChI=1S/C28H19F3N.C13H24O2.Ir/c1-17-12-18(2)14-21(13-17)27-26-20(10-11-32-27)15-24(19-6-4-3-5-7-19)25-16-22(28(29,30)31)8-9-23(25)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-13,15-16H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySJTYLTREAXGJJU-DZTQYQPZSA-N
XLogP12.03
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.01
LogP ≤ 512.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

dysprosium(3+);5-methyl-2-(5-methyl-2-pyridinyl)pyridine;tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate)
CID 168343811
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872557
(Z)-4-hydroxypent-3-en-2-one;2-phenyl-3-[2,4,6-tris(trifluoromethyl)phenyl]pyridine;platinum
CID 57872702
2-[4-[2,6-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57873001
iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one
CID 58351400
(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
CID 58351402
(Z)-4-hydroxypent-3-en-2-one;N-methyl-1-[2-[3-methyl-5-(trifluoromethyl)-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanamine;platinum
CID 58401445
(Z)-4-hydroxypent-3-en-2-one;3-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-phenylpyridine;platinum
CID 58401804
(Z)-4-hydroxypent-3-en-2-one;2-[3-methyl-4-[2-methyl-6-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;platinum
CID 58401890
CID 58810983
CID 58810983
CID 58810989
CID 58810989
CID 58810991
CID 58810991

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-phenyl-8-(trifluoromethyl)benzo[h]isoquinoline;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-phenyl-8-(trifluoromethyl)benzo[h]isoquinoline;iridium (CID 155620622) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-phenyl-8-(trifluoromethyl)benzo[h]isoquinoline;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-phenyl-8-(trifluoromethyl)benzo[h]isoquinoline;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-phenyl-8-(trifluoromethyl)benzo[h]isoquinoline;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(-c4ccccc4)c4cc(C(F)(F)F)ccc4c23)cc(C)c1.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-phenyl-8-(trifluoromethyl)benzo[h]isoquinoline;iridium?
The InChIKey is SJTYLTREAXGJJU-DZTQYQPZSA-N. The full InChI is InChI=1S/C28H19F3N.C13H24O2.Ir/c1-17-12-18(2)14-21(13-17)27-26-20(10-11-32-27)15-24(19-6-4-3-5-7-19)25-16-22(28(29,30)31)8-9-23(25)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-13,15-16H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-phenyl-8-(trifluoromethyl)benzo[h]isoquinoline;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-phenyl-8-(trifluoromethyl)benzo[h]isoquinoline;iridium has a molecular weight of 831.01 g/mol, XLogP of 12.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-phenyl-8-(trifluoromethyl)benzo[h]isoquinoline;iridium is sourced from PubChem (CID 155620622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).