1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-ethyl-3-hydroxy-1-trifluorosilylhex-2-en-1-one;iridium

C37H41F3IrNO2SSi- — CID 166035029

IUPAC1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-ethyl-3-hydroxy-1-trifluorosilylhex-2-en-1-one;iridium
SMILESCC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(CC)/C(O)=C/C(=O)[Si](F)(F)F.[Ir]
InChIInChI=1S/C29H28NS.C8H13F3O2Si.Ir/c1-18(2)15-20-10-8-12-23-24-13-14-30-26(28(24)31-27(20)23)21-16-19-9-6-7-11-22(19)25(17-21)29(3,4)5;1-3-6(4-2)7(12)5-8(13)14(9,10)11;/h6-14,17-18H,15H2,1-5H3;5-6,12H,3-4H2,1-2H3;/q-1;;/b;7-5-;
InChIKeyQJFQGVGTBKAAII-IQGCDTTGSA-N
MW841.10 g/mol
LogP11.38
Rot. Bonds8

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-ethyl-3-hydroxy-1-trifluorosilylhex-2-en-1-one;iridium

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-ethyl-3-hydroxy-1-trifluorosilylhex-2-en-1-one;iridium (PubChem CID 166035029) has the molecular formula C37H41F3IrNO2SSi- and a molecular weight of 841.10 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-ethyl-3-hydroxy-1-trifluorosilylhex-2-en-1-one;iridium.

Molecular Properties

Compound Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-ethyl-3-hydroxy-1-trifluorosilylhex-2-en-1-one;iridium
PubChem CID166035029
Molecular FormulaC37H41F3IrNO2SSi-
Molecular Weight841.10 g/mol
Exact Mass841.22
IUPAC Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-ethyl-3-hydroxy-1-trifluorosilylhex-2-en-1-one;iridium
SMILESCC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(CC)/C(O)=C/C(=O)[Si](F)(F)F.[Ir]
InChIInChI=1S/C29H28NS.C8H13F3O2Si.Ir/c1-18(2)15-20-10-8-12-23-24-13-14-30-26(28(24)31-27(20)23)21-16-19-9-6-7-11-22(19)25(17-21)29(3,4)5;1-3-6(4-2)7(12)5-8(13)14(9,10)11;/h6-14,17-18H,15H2,1-5H3;5-6,12H,3-4H2,1-2H3;/q-1;;/b;7-5-;
InChIKeyQJFQGVGTBKAAII-IQGCDTTGSA-N
XLogP11.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.10
LogP ≤ 511.38
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'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Related Compounds

6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170545617
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171439173
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;iridium
CID 172545433
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599516
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;(Z)-3,7-diethyl-6-hydroxy-2-methylnon-5-en-4-one;iridium
CID 154599389
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172542945
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-tri(propan-2-yl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172542911
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599318
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168852986
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-fluoro-7-[2,4,6-tri(propan-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168736768
(Z)-1-(3-tert-butyl-2H-benzimidazol-2-id-1-yl)-3,3-dimethylbut-1-en-2-ol;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 172531765
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-ol;iridium
CID 167427606

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-ethyl-3-hydroxy-1-trifluorosilylhex-2-en-1-one;iridium?
The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-ethyl-3-hydroxy-1-trifluorosilylhex-2-en-1-one;iridium (CID 166035029) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-ethyl-3-hydroxy-1-trifluorosilylhex-2-en-1-one;iridium.
What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-ethyl-3-hydroxy-1-trifluorosilylhex-2-en-1-one;iridium?
The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-ethyl-3-hydroxy-1-trifluorosilylhex-2-en-1-one;iridium is CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(CC)/C(O)=C/C(=O)[Si](F)(F)F.[Ir].
What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-ethyl-3-hydroxy-1-trifluorosilylhex-2-en-1-one;iridium?
The InChIKey is QJFQGVGTBKAAII-IQGCDTTGSA-N. The full InChI is InChI=1S/C29H28NS.C8H13F3O2Si.Ir/c1-18(2)15-20-10-8-12-23-24-13-14-30-26(28(24)31-27(20)23)21-16-19-9-6-7-11-22(19)25(17-21)29(3,4)5;1-3-6(4-2)7(12)5-8(13)14(9,10)11;/h6-14,17-18H,15H2,1-5H3;5-6,12H,3-4H2,1-2H3;/q-1;;/b;7-5-;.
What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-ethyl-3-hydroxy-1-trifluorosilylhex-2-en-1-one;iridium?
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-ethyl-3-hydroxy-1-trifluorosilylhex-2-en-1-one;iridium has a molecular weight of 841.10 g/mol, XLogP of 11.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-ethyl-3-hydroxy-1-trifluorosilylhex-2-en-1-one;iridium is sourced from PubChem (CID 166035029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).