(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium

C46H52F6IrNO2S- — CID 168736879

IUPAC(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3c2sc2c(C(F)(F)F)c(-c4ccc(CC(C)(C)C(F)(F)F)cc4)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C31H24F6NS.C15H28O2.Ir/c1-17-13-18(2)15-21(14-17)26-28-24(11-12-38-26)23-10-9-22(25(27(23)39-28)30(32,33)34)20-7-5-19(6-8-20)16-29(3,4)31(35,36)37;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-14H,16H2,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyLSIVLLNARHARSL-SWPBDETKSA-N
MW989.20 g/mol
LogP15.00
Rot. Bonds11

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium (PubChem CID 168736879) has the molecular formula C46H52F6IrNO2S- and a molecular weight of 989.20 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium
PubChem CID168736879
Molecular FormulaC46H52F6IrNO2S-
Molecular Weight989.20 g/mol
Exact Mass989.33
IUPAC Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3c2sc2c(C(F)(F)F)c(-c4ccc(CC(C)(C)C(F)(F)F)cc4)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C31H24F6NS.C15H28O2.Ir/c1-17-13-18(2)15-21(14-17)26-28-24(11-12-38-26)23-10-9-22(25(27(23)39-28)30(32,33)34)20-7-5-19(6-8-20)16-29(3,4)31(35,36)37;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-14H,16H2,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyLSIVLLNARHARSL-SWPBDETKSA-N
XLogP15.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.20
LogP ≤ 515.00
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'}

Analyze (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium with MolForge

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Related Compounds

(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
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);iridium
CID 171052110
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[f]isoquinoline;iridium
CID 153474940
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-6-phenylbenzo[h]isoquinoline;iridium
CID 155620695
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-17-thia-4,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium
CID 164939821
6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171579026
4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154589518
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;13-(2,2-dimethylpropyl)-6-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-8,16-dithia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;iridium
CID 164777345
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium
CID 162692595
4-deuterio-7-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164705012
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-8-(3,3,5,5-tetramethylcyclohexyl)naphtho[2,1-f]isoquinoline;iridium
CID 166015666

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium (CID 168736879) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3c2sc2c(C(F)(F)F)c(-c4ccc(CC(C)(C)C(F)(F)F)cc4)ccc23)cc(C)c1.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium?
The InChIKey is LSIVLLNARHARSL-SWPBDETKSA-N. The full InChI is InChI=1S/C31H24F6NS.C15H28O2.Ir/c1-17-13-18(2)15-21(14-17)26-28-24(11-12-38-26)23-10-9-22(25(27(23)39-28)30(32,33)34)20-7-5-19(6-8-20)16-29(3,4)31(35,36)37;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-14H,16H2,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium?
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium has a molecular weight of 989.20 g/mol, XLogP of 15.00, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;iridium is sourced from PubChem (CID 168736879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).