6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C33H35F3IrNO2- — CID 155620725

IUPAC6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1[c-]c(-c2nc3ccccc3c3cc(C(F)(F)F)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C22H15F3N.C11H20O2.Ir/c1-13-9-14(2)11-15(10-13)21-18-8-7-16(22(23,24)25)12-19(18)17-5-3-4-6-20(17)26-21;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-10,12H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyCKEPULINPVTIQX-HXIBTQJOSA-N
MW726.86 g/mol
LogP9.58
Rot. Bonds2

About 6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 155620725) has the molecular formula C33H35F3IrNO2- and a molecular weight of 726.86 g/mol. Its IUPAC name is 6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID155620725
Molecular FormulaC33H35F3IrNO2-
Molecular Weight726.86 g/mol
Exact Mass727.23
IUPAC Name6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1[c-]c(-c2nc3ccccc3c3cc(C(F)(F)F)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C22H15F3N.C11H20O2.Ir/c1-13-9-14(2)11-15(10-13)21-18-8-7-16(22(23,24)25)12-19(18)17-5-3-4-6-20(17)26-21;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-10,12H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyCKEPULINPVTIQX-HXIBTQJOSA-N
XLogP9.58
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.86
LogP ≤ 59.58
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

(Z)-4-hydroxypent-3-en-2-one;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739179
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;iridium;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739237
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739261
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]quinoline
CID 57944228
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 58162361
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline
CID 59288700
iridium;2-[9-phenyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859319
iridium;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859327
3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59859332
2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium
CID 59859350
4-hydroxypentan-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859354

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 155620725) is 6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1[c-]c(-c2nc3ccccc3c3cc(C(F)(F)F)ccc23)cc(C)c1.[Ir].
What is the InChIKey of 6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is CKEPULINPVTIQX-HXIBTQJOSA-N. The full InChI is InChI=1S/C22H15F3N.C11H20O2.Ir/c1-13-9-14(2)11-15(10-13)21-18-8-7-16(22(23,24)25)12-19(18)17-5-3-4-6-20(17)26-21;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-10,12H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of 6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 726.86 g/mol, XLogP of 9.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 155620725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).