[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(3,3,3-trifluoropropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C40H53F3IrNO2SSi- — CID 169052732

IUPAC[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(3,3,3-trifluoropropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c([Si](C)(C)CCC(F)(F)F)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C27H29F3NSSi.C13H24O2.Ir/c1-17-20-11-13-31-23(24(20)32-25(17)33(5,6)14-12-27(28,29)30)19-15-18-9-7-8-10-21(18)22(16-19)26(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-11,13,16H,12,14H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYRWLAQPBMNNCQI-DZTQYQPZSA-N
MW889.23 g/mol
LogP12.26
Rot. Bonds11

About [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(3,3,3-trifluoropropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(3,3,3-trifluoropropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 169052732) has the molecular formula C40H53F3IrNO2SSi- and a molecular weight of 889.23 g/mol. Its IUPAC name is [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(3,3,3-trifluoropropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(3,3,3-trifluoropropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID169052732
Molecular FormulaC40H53F3IrNO2SSi-
Molecular Weight889.23 g/mol
Exact Mass889.32
IUPAC Name[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(3,3,3-trifluoropropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c([Si](C)(C)CCC(F)(F)F)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C27H29F3NSSi.C13H24O2.Ir/c1-17-20-11-13-31-23(24(20)32-25(17)33(5,6)14-12-27(28,29)30)19-15-18-9-7-8-10-21(18)22(16-19)26(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-11,13,16H,12,14H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYRWLAQPBMNNCQI-DZTQYQPZSA-N
XLogP12.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.23
LogP ≤ 512.26
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

[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-(4-tert-butylphenyl)-dimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660518
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(4-trimethylsilylphenyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660461
[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
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-phenyl-di(propan-2-yl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660336
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
[[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-diisocyanosilyl]formonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660481
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(4-tert-butylphenyl)-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703159
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)-7-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599318
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;tris[3,5-bis(2-methylpropyl)phenyl]-[3-methyl-7-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]thieno[2,3-c]pyridin-2-yl]silane
CID 170660320
6-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 165172737

Frequently Asked Questions

What is the IUPAC name of [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(3,3,3-trifluoropropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(3,3,3-trifluoropropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 169052732) is [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(3,3,3-trifluoropropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(3,3,3-trifluoropropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(3,3,3-trifluoropropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c([Si](C)(C)CCC(F)(F)F)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir].
What is the InChIKey of [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(3,3,3-trifluoropropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is YRWLAQPBMNNCQI-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H29F3NSSi.C13H24O2.Ir/c1-17-20-11-13-31-23(24(20)32-25(17)33(5,6)14-12-27(28,29)30)19-15-18-9-7-8-10-21(18)22(16-19)26(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-11,13,16H,12,14H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(3,3,3-trifluoropropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(3,3,3-trifluoropropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 889.23 g/mol, XLogP of 12.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(3,3,3-trifluoropropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 169052732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).