(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;14,14,22,22-tetramethyl-6-(3-phenoxybenzene-6-id-1-yl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene

C49H47F3IrNO3- — CID 171734673

IUPAC(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;14,14,22,22-tetramethyl-6-(3-phenoxybenzene-6-id-1-yl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC1(C)c2cc(C(F)(F)F)cc3c2-c2c1cc1c(ccc4c(-c5[c-]ccc(Oc6ccccc6)c5)nccc41)c2C3(C)C.[Ir]
InChIInChI=1S/C38H27F3NO.C11H20O2.Ir/c1-36(2)29-18-22(38(39,40)41)19-30-32(29)33-31(36)20-28-25-15-16-42-35(27(25)14-13-26(28)34(33)37(30,3)4)21-9-8-12-24(17-21)43-23-10-6-5-7-11-23;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-8,10-20H,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyVDEPICIQFGFESW-HXIBTQJOSA-N
MW947.13 g/mol
LogP13.70
Rot. Bonds4

About (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;14,14,22,22-tetramethyl-6-(3-phenoxybenzene-6-id-1-yl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;14,14,22,22-tetramethyl-6-(3-phenoxybenzene-6-id-1-yl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene (PubChem CID 171734673) has the molecular formula C49H47F3IrNO3- and a molecular weight of 947.13 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;14,14,22,22-tetramethyl-6-(3-phenoxybenzene-6-id-1-yl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene.

Molecular Properties

Compound Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;14,14,22,22-tetramethyl-6-(3-phenoxybenzene-6-id-1-yl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
PubChem CID171734673
Molecular FormulaC49H47F3IrNO3-
Molecular Weight947.13 g/mol
Exact Mass947.31
IUPAC Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;14,14,22,22-tetramethyl-6-(3-phenoxybenzene-6-id-1-yl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC1(C)c2cc(C(F)(F)F)cc3c2-c2c1cc1c(ccc4c(-c5[c-]ccc(Oc6ccccc6)c5)nccc41)c2C3(C)C.[Ir]
InChIInChI=1S/C38H27F3NO.C11H20O2.Ir/c1-36(2)29-18-22(38(39,40)41)19-30-32(29)33-31(36)20-28-25-15-16-42-35(27(25)14-13-26(28)34(33)37(30,3)4)21-9-8-12-24(17-21)43-23-10-6-5-7-11-23;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-8,10-20H,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyVDEPICIQFGFESW-HXIBTQJOSA-N
XLogP13.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.13
LogP ≤ 513.70
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'}

Analyze (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;14,14,22,22-tetramethyl-6-(3-phenoxybenzene-6-id-1-yl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene with MolForge

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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
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);bis([4-(3-methylbenzoyl)phenyl]-(4-methylphenyl)methanone);1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-[1-(4-methylphenyl)cyclohexyl]benzene
CID 158828193
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;5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-2-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorobenzene-6-id-1-yl]-5-(4-methoxyphenyl)isoquinoline;tris(iridium)
CID 160696562
Anthracene;benzene;benzylbenzene;1,1'-biphenyl;1,4-diphenylbenzene;ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;naphthalene;phenoxybenzene;pyridine
CID 160972426
CID 164723023
CID 164723023
CID 164723162
CID 164723162
CID 164723462
CID 164723462
CID 164723509
CID 164723509
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;7,7-difluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-8,9-dihydro-6H-benzo[g]isoquinoline;iridium
CID 165383607
CID 166496659
CID 166496659

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;14,14,22,22-tetramethyl-6-(3-phenoxybenzene-6-id-1-yl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene?
The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;14,14,22,22-tetramethyl-6-(3-phenoxybenzene-6-id-1-yl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene (CID 171734673) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;14,14,22,22-tetramethyl-6-(3-phenoxybenzene-6-id-1-yl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene.
What is the SMILES notation for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;14,14,22,22-tetramethyl-6-(3-phenoxybenzene-6-id-1-yl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene?
The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;14,14,22,22-tetramethyl-6-(3-phenoxybenzene-6-id-1-yl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC1(C)c2cc(C(F)(F)F)cc3c2-c2c1cc1c(ccc4c(-c5[c-]ccc(Oc6ccccc6)c5)nccc41)c2C3(C)C.[Ir].
What is the InChIKey of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;14,14,22,22-tetramethyl-6-(3-phenoxybenzene-6-id-1-yl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene?
The InChIKey is VDEPICIQFGFESW-HXIBTQJOSA-N. The full InChI is InChI=1S/C38H27F3NO.C11H20O2.Ir/c1-36(2)29-18-22(38(39,40)41)19-30-32(29)33-31(36)20-28-25-15-16-42-35(27(25)14-13-26(28)34(33)37(30,3)4)21-9-8-12-24(17-21)43-23-10-6-5-7-11-23;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-8,10-20H,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;14,14,22,22-tetramethyl-6-(3-phenoxybenzene-6-id-1-yl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene?
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;14,14,22,22-tetramethyl-6-(3-phenoxybenzene-6-id-1-yl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene has a molecular weight of 947.13 g/mol, XLogP of 13.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;14,14,22,22-tetramethyl-6-(3-phenoxybenzene-6-id-1-yl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene is sourced from PubChem (CID 171734673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).