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

C37H47F3IrNO2- — CID 153484602

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(CC4(C(F)(F)F)CCCC4)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C24H23F3N.C13H24O2.Ir/c1-16-11-17(2)13-20(12-16)22-21-6-5-18(14-19(21)7-10-28-22)15-23(24(25,26)27)8-3-4-9-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-7,10-12,14H,3-4,8-9,15H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVRQLULGZPQPVEC-DZTQYQPZSA-N
MW787.00 g/mol
LogP10.85
Rot. Bonds10

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

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;iridium (PubChem CID 153484602) has the molecular formula C37H47F3IrNO2- and a molecular weight of 787.00 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-[[1-(trifluoromethyl)cyclopentyl]methyl]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-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;iridium
PubChem CID153484602
Molecular FormulaC37H47F3IrNO2-
Molecular Weight787.00 g/mol
Exact Mass787.32
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(CC4(C(F)(F)F)CCCC4)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C24H23F3N.C13H24O2.Ir/c1-16-11-17(2)13-20(12-16)22-21-6-5-18(14-19(21)7-10-28-22)15-23(24(25,26)27)8-3-4-9-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-7,10-12,14H,3-4,8-9,15H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVRQLULGZPQPVEC-DZTQYQPZSA-N
XLogP10.85
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.00
LogP ≤ 510.85
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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Related Compounds

(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
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 57872745
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;platinum;2-[2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872857
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-[2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;platinum
CID 58401806
(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 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-[[1-(trifluoromethyl)cyclopentyl]methyl]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-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;iridium (CID 153484602) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]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-[[1-(trifluoromethyl)cyclopentyl]methyl]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-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(CC4(C(F)(F)F)CCCC4)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-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;iridium?
The InChIKey is VRQLULGZPQPVEC-DZTQYQPZSA-N. The full InChI is InChI=1S/C24H23F3N.C13H24O2.Ir/c1-16-11-17(2)13-20(12-16)22-21-6-5-18(14-19(21)7-10-28-22)15-23(24(25,26)27)8-3-4-9-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-7,10-12,14H,3-4,8-9,15H2,1-2H3;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-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;iridium has a molecular weight of 787.00 g/mol, XLogP of 10.85, 10 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-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;iridium is sourced from PubChem (CID 153484602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).