(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;18-(3-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-3-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene

C38H35F3IrNO2S- — CID 171734701

IUPAC(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;18-(3-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-3-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc[c-]c(-c2nccc3c2ccc2c3ccc3c4ccc(C(F)(F)F)cc4sc32)c1.[Ir]
InChIInChI=1S/C27H15F3NS.C11H20O2.Ir/c1-15-3-2-4-16(13-15)25-21-8-10-22-18(19(21)11-12-31-25)7-9-23-20-6-5-17(27(28,29)30)14-24(20)32-26(22)23;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2-3,5-14H,1H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyJMAPIAGUAXEMIX-HXIBTQJOSA-N
MW818.98 g/mol
LogP11.64
Rot. Bonds2

About (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;18-(3-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-3-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;18-(3-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-3-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene (PubChem CID 171734701) has the molecular formula C38H35F3IrNO2S- and a molecular weight of 818.98 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;18-(3-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-3-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene.

Molecular Properties

Compound Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;18-(3-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-3-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene
PubChem CID171734701
Molecular FormulaC38H35F3IrNO2S-
Molecular Weight818.98 g/mol
Exact Mass819.20
IUPAC Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;18-(3-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-3-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc[c-]c(-c2nccc3c2ccc2c3ccc3c4ccc(C(F)(F)F)cc4sc32)c1.[Ir]
InChIInChI=1S/C27H15F3NS.C11H20O2.Ir/c1-15-3-2-4-16(13-15)25-21-8-10-22-18(19(21)11-12-31-25)7-9-23-20-6-5-17(27(28,29)30)14-24(20)32-26(22)23;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2-3,5-14H,1H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyJMAPIAGUAXEMIX-HXIBTQJOSA-N
XLogP11.64
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.98
LogP ≤ 511.64
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;18-(3-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-3-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene with MolForge

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Related Compounds

4-(3,5-dimethylbenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 168745231
bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168745438
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;4-(3-phenylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline
CID 177091820
7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168852736
4-(3,5-dimethylbenzene-6-id-1-yl)-7,8-dimethylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-phenylpyridine
CID 168745358
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)-[1]benzothiolo[2,3-c]pyridin-7-yl]-trimethylsilane;iridium
CID 166018618
6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-2-(trifluoromethyl)thieno[2,3-f]isoquinoline;(Z)-5-ethyl-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one;iridium
CID 156665172
2,4-dimethyl-7-(2-methyl-4H-pyrimidin-4-id-5-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168852667
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline
CID 168745112
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 155619413
1,3-dimethylbenzene-6-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 168812323
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 166026574

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;18-(3-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-3-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene?
The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;18-(3-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-3-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene (CID 171734701) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;18-(3-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-3-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene.
What is the SMILES notation for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;18-(3-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-3-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene?
The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;18-(3-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-3-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc[c-]c(-c2nccc3c2ccc2c3ccc3c4ccc(C(F)(F)F)cc4sc32)c1.[Ir].
What is the InChIKey of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;18-(3-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-3-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene?
The InChIKey is JMAPIAGUAXEMIX-HXIBTQJOSA-N. The full InChI is InChI=1S/C27H15F3NS.C11H20O2.Ir/c1-15-3-2-4-16(13-15)25-21-8-10-22-18(19(21)11-12-31-25)7-9-23-20-6-5-17(27(28,29)30)14-24(20)32-26(22)23;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2-3,5-14H,1H3;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;18-(3-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-3-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene?
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;18-(3-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-3-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene has a molecular weight of 818.98 g/mol, XLogP of 11.64, 2 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;18-(3-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-3-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene is sourced from PubChem (CID 171734701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).