(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-4-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane;iridium

C44H59F3IrNO2SSi- — CID 164704991

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-4-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.CC[Si](CC)(CC)c1ccc(-c2sc3c(-c4[c-]c(C)cc(C)c4)ncc(C(F)(F)F)c3c2C(C)C)cc1.[Ir]
InChIInChI=1S/C31H35F3NSSi.C13H24O2.Ir/c1-8-37(9-2,10-3)24-13-11-22(12-14-24)29-26(19(4)5)27-25(31(32,33)34)18-35-28(30(27)36-29)23-16-20(6)15-21(7)17-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h11-16,18-19H,8-10H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyULFXEMAAFOXCSO-DZTQYQPZSA-N
MW943.32 g/mol
LogP13.77
Rot. Bonds14

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-4-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-4-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane;iridium (PubChem CID 164704991) has the molecular formula C44H59F3IrNO2SSi- and a molecular weight of 943.32 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-4-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-4-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane;iridium
PubChem CID164704991
Molecular FormulaC44H59F3IrNO2SSi-
Molecular Weight943.32 g/mol
Exact Mass943.36
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-4-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.CC[Si](CC)(CC)c1ccc(-c2sc3c(-c4[c-]c(C)cc(C)c4)ncc(C(F)(F)F)c3c2C(C)C)cc1.[Ir]
InChIInChI=1S/C31H35F3NSSi.C13H24O2.Ir/c1-8-37(9-2,10-3)24-13-11-22(12-14-24)29-26(19(4)5)27-25(31(32,33)34)18-35-28(30(27)36-29)23-16-20(6)15-21(7)17-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h11-16,18-19H,8-10H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyULFXEMAAFOXCSO-DZTQYQPZSA-N
XLogP13.77
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.32
LogP ≤ 513.77
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium
CID 164705043
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
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-3-propan-2-yl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703030
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-(4-phenylphenyl)thieno[3,2-d]pyrimidine;iridium
CID 164703237
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-4-(trifluoromethyl)-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703204
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(4-phenylphenyl)thieno[2,3-c]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-phenylphenyl)thieno[2,3-c]pyridine;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;bis(7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine);pentakis(iridium)
CID 163452672
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;iridium
CID 164703078
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)-[1]benzothiolo[2,3-c]pyridin-7-yl]-trimethylsilane;iridium
CID 166018723
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2,3-diphenylthieno[3,2-c]pyridine;iridium
CID 155626092
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile;iridium
CID 164783170
7-(4-tert-butyl-5,7-dimethyl-1H-naphthalen-1-id-2-yl)-2-[4-(2-fluoro-2-methylpropyl)phenyl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171746697
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-trimethylazanium;iridium
CID 164783344

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-4-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-4-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane;iridium (CID 164704991) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-4-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-4-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-4-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.CC[Si](CC)(CC)c1ccc(-c2sc3c(-c4[c-]c(C)cc(C)c4)ncc(C(F)(F)F)c3c2C(C)C)cc1.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-4-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane;iridium?
The InChIKey is ULFXEMAAFOXCSO-DZTQYQPZSA-N. The full InChI is InChI=1S/C31H35F3NSSi.C13H24O2.Ir/c1-8-37(9-2,10-3)24-13-11-22(12-14-24)29-26(19(4)5)27-25(31(32,33)34)18-35-28(30(27)36-29)23-16-20(6)15-21(7)17-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h11-16,18-19H,8-10H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-4-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-4-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane;iridium has a molecular weight of 943.32 g/mol, XLogP of 13.77, 14 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-hydroxynon-5-en-4-one;[4-[7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-4-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane;iridium is sourced from PubChem (CID 164704991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).