11,11-dimethyl-1-(4-methyl-3H-naphthalen-3-id-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C45H43F3IrNO3- — CID 171734670

IUPAC11,11-dimethyl-1-(4-methyl-3H-naphthalen-3-id-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline;(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(-c2nccc3c2ccc2c4c(ccc23)-c2ccc(OC(F)(F)F)cc2C4(C)C)cc2ccccc12.[Ir]
InChIInChI=1S/C34H23F3NO.C11H20O2.Ir/c1-19-16-21(17-20-6-4-5-7-23(19)20)32-29-13-12-27-24(25(29)14-15-38-32)10-11-28-26-9-8-22(39-34(35,36)37)18-30(26)33(2,3)31(27)28;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-15,17-18H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyFMHBPKNPMFIXHZ-HXIBTQJOSA-N
MW895.05 g/mol
LogP12.61
Rot. Bonds3

About 11,11-dimethyl-1-(4-methyl-3H-naphthalen-3-id-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

11,11-dimethyl-1-(4-methyl-3H-naphthalen-3-id-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 171734670) has the molecular formula C45H43F3IrNO3- and a molecular weight of 895.05 g/mol. Its IUPAC name is 11,11-dimethyl-1-(4-methyl-3H-naphthalen-3-id-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name11,11-dimethyl-1-(4-methyl-3H-naphthalen-3-id-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID171734670
Molecular FormulaC45H43F3IrNO3-
Molecular Weight895.05 g/mol
Exact Mass895.28
IUPAC Name11,11-dimethyl-1-(4-methyl-3H-naphthalen-3-id-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline;(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(-c2nccc3c2ccc2c4c(ccc23)-c2ccc(OC(F)(F)F)cc2C4(C)C)cc2ccccc12.[Ir]
InChIInChI=1S/C34H23F3NO.C11H20O2.Ir/c1-19-16-21(17-20-6-4-5-7-23(19)20)32-29-13-12-27-24(25(29)14-15-38-32)10-11-28-26-9-8-22(39-34(35,36)37)18-30(26)33(2,3)31(27)28;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-15,17-18H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyFMHBPKNPMFIXHZ-HXIBTQJOSA-N
XLogP12.61
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.05
LogP ≤ 512.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[4-[3-[16,19,19,22,22,25,25,28-Octamethyl-16,28-bis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]-5-[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline
CID 59512910
1-[4-[3,5-Bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium
CID 59512965
CID 89018954
CID 89018954
Butane;7-(4-tert-butylphenoxy)-3-prop-1-en-2-ylisoquinoline;1-(1,1-difluoroethyl)-4-(4-propylphenyl)benzene;formic acid;propane
CID 143002137
2-[4-[12,12-Bis(3-fluorophenyl)-9-phenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-15-yl]phenyl]pyridine
CID 145743456
(4R)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(6-methoxynaphthalen-2-yl)-2-pyridinyl]pentan-2-one
CID 149182149
8-Fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-isocyanobenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline
CID 158144809
9,10-Bis(4-methylphenyl)-3,6-diphenylphenanthrene;2,7-bis(trifluoromethyl)-9,10-bis[3-(trifluoromethyl)phenyl]phenanthrene;3,6-ditert-butyl-9,10-diphenylphenanthrene;3,6-dimethoxy-9,10-bis(4-methoxyphenyl)phenanthrene;3,6-dimethyl-9,10-bis(4-methylphenyl)phenanthrene;3,6-dimethyl-9,10-bis(4-phenylphenyl)phenanthrene;9,10-dinaphthalen-2-ylphenanthrene;3,6-diphenyl-9,10-bis(4-phenylphenyl)phenanthrene;9,10-diphenylphenanthrene;3-methyl-9-(4-methylphenyl)-6-phenyl-10-(4-phenylphenyl)phenanthrene;2-(6-pyridin-2-ylphenanthren-3-yl)pyridine;3,6,9,10-tetraphenylphenanthrene
CID 158255156
9,9-Bis(4-methylphenyl)fluorene;1,4-dimethylcyclohexane;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenyl]benzene;2,5-dimethylpyridine;2,6-dimethylpyridine;bis([4-(3-methylbenzoyl)phenyl]-(3-methylphenyl)methanone);1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-3-(3-methylphenoxy)benzene;1-methyl-3-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-[1-(4-methylphenyl)cyclohexyl]benzene
CID 158279593
Methane;1-methoxy-3-[2-methyl-1-(3-methylphenyl)propyl]benzene;1-methoxy-4-[2-methyl-1-(4-methylphenyl)propyl]benzene;1-methyl-2-(2-methyl-1-phenylpropyl)benzene;1-methyl-3-[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]benzene;1-(2-methyl-1-phenylpropyl)naphthalene;2-(2-methyl-1-phenylpropyl)pyridine;3-(2-methyl-1-phenylpropyl)pyridine;1-(2-methylpropyl)naphthalene;1-(2-methylpropyl)-2-phenylbenzene;1-(2-methylpropyl)-4-phenylbenzene
CID 159604031
1-Methoxy-3-[2-methyl-1-(3-methylphenyl)propyl]benzene;1-methoxy-4-[2-methyl-1-(4-methylphenyl)propyl]benzene;1-methyl-4-[2-methyl-1-(4-methylphenyl)propyl]benzene;1-methyl-2-(2-methyl-1-phenylpropyl)benzene;1-methyl-3-[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]benzene;1-(2-methyl-1-phenylpropyl)naphthalene;2-(2-methyl-1-phenylpropyl)pyridine;3-(2-methyl-1-phenylpropyl)pyridine;1-(2-methylpropyl)naphthalene;1-(2-methylpropyl)-2-phenylbenzene;1-(2-methylpropyl)-4-phenylbenzene
CID 159779334
8-Fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline;8-methyl-4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline
CID 160302948

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-1-(4-methyl-3H-naphthalen-3-id-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 11,11-dimethyl-1-(4-methyl-3H-naphthalen-3-id-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 171734670) is 11,11-dimethyl-1-(4-methyl-3H-naphthalen-3-id-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 11,11-dimethyl-1-(4-methyl-3H-naphthalen-3-id-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 11,11-dimethyl-1-(4-methyl-3H-naphthalen-3-id-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline;(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(-c2nccc3c2ccc2c4c(ccc23)-c2ccc(OC(F)(F)F)cc2C4(C)C)cc2ccccc12.[Ir].
What is the InChIKey of 11,11-dimethyl-1-(4-methyl-3H-naphthalen-3-id-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is FMHBPKNPMFIXHZ-HXIBTQJOSA-N. The full InChI is InChI=1S/C34H23F3NO.C11H20O2.Ir/c1-19-16-21(17-20-6-4-5-7-23(19)20)32-29-13-12-27-24(25(29)14-15-38-32)10-11-28-26-9-8-22(39-34(35,36)37)18-30(26)33(2,3)31(27)28;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-15,17-18H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of 11,11-dimethyl-1-(4-methyl-3H-naphthalen-3-id-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
11,11-dimethyl-1-(4-methyl-3H-naphthalen-3-id-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 895.05 g/mol, XLogP of 12.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-1-(4-methyl-3H-naphthalen-3-id-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 171734670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).