1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

C27H23F3IrNO2- — CID 155620672

IUPAC1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3cc(C(F)(F)F)c4ccccc4c23)cc(C)c1.[Ir]
InChIInChI=1S/C22H15F3N.C5H8O2.Ir/c1-13-9-14(2)11-16(10-13)21-20-15(7-8-26-21)12-19(22(23,24)25)17-5-3-4-6-18(17)20;1-4(6)3-5(2)7;/h3-10,12H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyRGCYIOWJPKRMKE-LWFKIUJUSA-N
MW642.70 g/mol
LogP7.53
Rot. Bonds2

About 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155620672) has the molecular formula C27H23F3IrNO2- and a molecular weight of 642.70 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID155620672
Molecular FormulaC27H23F3IrNO2-
Molecular Weight642.70 g/mol
Exact Mass643.13
IUPAC Name1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3cc(C(F)(F)F)c4ccccc4c23)cc(C)c1.[Ir]
InChIInChI=1S/C22H15F3N.C5H8O2.Ir/c1-13-9-14(2)11-16(10-13)21-20-15(7-8-26-21)12-19(22(23,24)25)17-5-3-4-6-18(17)20;1-4(6)3-5(2)7;/h3-10,12H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyRGCYIOWJPKRMKE-LWFKIUJUSA-N
XLogP7.53
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 57.53
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'}

Analyze 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-(Trifluoromethyl)phenyl]naphthalen-1-yl]isoquinoline
CID 166440360
dysprosium(3+);tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);6-pyridin-2-yl-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene
CID 168351437
(12Z)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate
CID 176423467
(12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate
CID 15395548
6-(Trifluoromethyl)-4-azoniahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 21040473
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 57739186
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872557
2-(2,4-dimethoxybenzene-6-id-1-yl)-4-[2,4,6-tris(trifluoromethyl)phenyl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57872618
2-(2,4-dimethoxybenzene-6-id-1-yl)-4-[2,4,6-tris(trifluoromethyl)phenyl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57872667
(Z)-4-hydroxypent-3-en-2-one;2-phenyl-3-[2,4,6-tris(trifluoromethyl)phenyl]pyridine;platinum
CID 57872702
2-[3,5-bis(trifluoromethyl)-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57872719
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 57872745

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155620672) is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3cc(C(F)(F)F)c4ccccc4c23)cc(C)c1.[Ir].
What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is RGCYIOWJPKRMKE-LWFKIUJUSA-N. The full InChI is InChI=1S/C22H15F3N.C5H8O2.Ir/c1-13-9-14(2)11-16(10-13)21-20-15(7-8-26-21)12-19(22(23,24)25)17-5-3-4-6-18(17)20;1-4(6)3-5(2)7;/h3-10,12H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 642.70 g/mol, XLogP of 7.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155620672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).