(Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium

C39H41F3IrNO2- — CID 155619454

IUPAC(Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C12CC3CC(CC(C3)C1)C2.Cc1[c-]c(-c2nccc3c2ccc2ccc(C(F)(F)F)cc23)cc(C)c1.[Ir]
InChIInChI=1S/C22H15F3N.C17H26O2.Ir/c1-13-9-14(2)11-16(10-13)21-19-6-4-15-3-5-17(22(23,24)25)12-20(15)18(19)7-8-26-21;1-16(2,3)14(18)7-15(19)17-8-11-4-12(9-17)6-13(5-11)10-17;/h3-10,12H,1-2H3;7,11-13,19H,4-6,8-10H2,1-3H3;/q-1;;/b;15-7-;
InChIKeyMXJXFZKOBGCMAX-GISKFISRSA-N
MW804.97 g/mol
LogP10.75
Rot. Bonds3

About (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium

(Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium (PubChem CID 155619454) has the molecular formula C39H41F3IrNO2- and a molecular weight of 804.97 g/mol. Its IUPAC name is (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium.

Molecular Properties

Compound Name(Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
PubChem CID155619454
Molecular FormulaC39H41F3IrNO2-
Molecular Weight804.97 g/mol
Exact Mass805.27
IUPAC Name(Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C12CC3CC(CC(C3)C1)C2.Cc1[c-]c(-c2nccc3c2ccc2ccc(C(F)(F)F)cc23)cc(C)c1.[Ir]
InChIInChI=1S/C22H15F3N.C17H26O2.Ir/c1-13-9-14(2)11-16(10-13)21-19-6-4-15-3-5-17(22(23,24)25)12-20(15)18(19)7-8-26-21;1-16(2,3)14(18)7-15(19)17-8-11-4-12(9-17)6-13(5-11)10-17;/h3-10,12H,1-2H3;7,11-13,19H,4-6,8-10H2,1-3H3;/q-1;;/b;15-7-;
InChIKeyMXJXFZKOBGCMAX-GISKFISRSA-N
XLogP10.75
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.97
LogP ≤ 510.75
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 (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium with MolForge

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Related Compounds

4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate)
CID 168343812
(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)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 58224575
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
CID 58810991
CID 58810991
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59356180
1-[3-[3,5-Bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;iridium
CID 59512886
CID 59522672
CID 59522672
CID 59522714
CID 59522714
CID 59522728
CID 59522728
3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59859332

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium?
The IUPAC name of (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium (CID 155619454) is (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium.
What is the SMILES notation for (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium?
The canonical SMILES for (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium is CC(C)(C)C(=O)/C=C(\O)C12CC3CC(CC(C3)C1)C2.Cc1[c-]c(-c2nccc3c2ccc2ccc(C(F)(F)F)cc23)cc(C)c1.[Ir].
What is the InChIKey of (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium?
The InChIKey is MXJXFZKOBGCMAX-GISKFISRSA-N. The full InChI is InChI=1S/C22H15F3N.C17H26O2.Ir/c1-13-9-14(2)11-16(10-13)21-19-6-4-15-3-5-17(22(23,24)25)12-20(15)18(19)7-8-26-21;1-16(2,3)14(18)7-15(19)17-8-11-4-12(9-17)6-13(5-11)10-17;/h3-10,12H,1-2H3;7,11-13,19H,4-6,8-10H2,1-3H3;/q-1;;/b;15-7-;.
What are the key properties of (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium?
(Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium has a molecular weight of 804.97 g/mol, XLogP of 10.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium is sourced from PubChem (CID 155619454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).