(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;iridium

C32H39F3IrNO2- — CID 154589543

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(CC(F)(F)F)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C19H15F3N.C13H24O2.Ir/c1-12-7-13(2)9-16(8-12)18-17-4-3-14(11-19(20,21)22)10-15(17)5-6-23-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,10H,11H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJLNDVQSTVKRSNI-DZTQYQPZSA-N
MW718.88 g/mol
LogP9.29
Rot. Bonds9

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;iridium (PubChem CID 154589543) has the molecular formula C32H39F3IrNO2- and a molecular weight of 718.88 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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)isoquinoline;iridium
PubChem CID154589543
Molecular FormulaC32H39F3IrNO2-
Molecular Weight718.88 g/mol
Exact Mass719.26
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(CC(F)(F)F)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C19H15F3N.C13H24O2.Ir/c1-12-7-13(2)9-16(8-12)18-17-4-3-14(11-19(20,21)22)10-15(17)5-6-23-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,10H,11H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJLNDVQSTVKRSNI-DZTQYQPZSA-N
XLogP9.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.88
LogP ≤ 59.29
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'}

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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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)isoquinoline;iridium (CID 154589543) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)isoquinoline;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(CC(F)(F)F)ccc23)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-(2,2,2-trifluoroethyl)isoquinoline;iridium?
The InChIKey is JLNDVQSTVKRSNI-DZTQYQPZSA-N. The full InChI is InChI=1S/C19H15F3N.C13H24O2.Ir/c1-12-7-13(2)9-16(8-12)18-17-4-3-14(11-19(20,21)22)10-15(17)5-6-23-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,10H,11H2,1-2H3;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-(2,2,2-trifluoroethyl)isoquinoline;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;iridium has a molecular weight of 718.88 g/mol, XLogP of 9.29, 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-(2,2,2-trifluoroethyl)isoquinoline;iridium is sourced from PubChem (CID 154589543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).