[7-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methyl-8H-naphthalen-8-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C41H53IrN2O2SSi- — CID 176855377

IUPAC[7-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methyl-8H-naphthalen-8-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(-c2ncnc3c2sc2cc(C(C)(C)C)ccc23)[c-]c2cc([Si](C)(C)C)ccc12.[Ir]
InChIInChI=1S/C28H29N2SSi.C13H24O2.Ir/c1-17-12-19(13-18-14-21(32(5,6)7)9-11-22(17)18)25-27-26(30-16-29-25)23-10-8-20(28(2,3)4)15-24(23)31-27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-12,14-16H,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyFRBGEYVWMRZEHI-DZTQYQPZSA-N
MW858.26 g/mol
LogP11.48
Rot. Bonds9

About [7-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methyl-8H-naphthalen-8-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

[7-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methyl-8H-naphthalen-8-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 176855377) has the molecular formula C41H53IrN2O2SSi- and a molecular weight of 858.26 g/mol. Its IUPAC name is [7-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methyl-8H-naphthalen-8-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name[7-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methyl-8H-naphthalen-8-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID176855377
Molecular FormulaC41H53IrN2O2SSi-
Molecular Weight858.26 g/mol
Exact Mass858.32
IUPAC Name[7-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methyl-8H-naphthalen-8-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(-c2ncnc3c2sc2cc(C(C)(C)C)ccc23)[c-]c2cc([Si](C)(C)C)ccc12.[Ir]
InChIInChI=1S/C28H29N2SSi.C13H24O2.Ir/c1-17-12-19(13-18-14-21(32(5,6)7)9-11-22(17)18)25-27-26(30-16-29-25)23-10-8-20(28(2,3)4)15-24(23)31-27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-12,14-16H,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyFRBGEYVWMRZEHI-DZTQYQPZSA-N
XLogP11.48
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.26
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-propan-2-yl-5H-naphthalen-5-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176855416
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 170932140
[4-[4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-3-methylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177286185
[1-(4-tert-butyl-6-methyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-7-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171746657
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium
CID 177286119
4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177286117
4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177286163
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-8-methyl-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium
CID 177286101
4-(4-deuterio-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176865228
(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;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane
CID 176855309
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

Frequently Asked Questions

What is the IUPAC name of [7-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methyl-8H-naphthalen-8-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of [7-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methyl-8H-naphthalen-8-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 176855377) is [7-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methyl-8H-naphthalen-8-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for [7-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methyl-8H-naphthalen-8-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for [7-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methyl-8H-naphthalen-8-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(-c2ncnc3c2sc2cc(C(C)(C)C)ccc23)[c-]c2cc([Si](C)(C)C)ccc12.[Ir].
What is the InChIKey of [7-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methyl-8H-naphthalen-8-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is FRBGEYVWMRZEHI-DZTQYQPZSA-N. The full InChI is InChI=1S/C28H29N2SSi.C13H24O2.Ir/c1-17-12-19(13-18-14-21(32(5,6)7)9-11-22(17)18)25-27-26(30-16-29-25)23-10-8-20(28(2,3)4)15-24(23)31-27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-12,14-16H,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of [7-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methyl-8H-naphthalen-8-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
[7-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methyl-8H-naphthalen-8-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 858.26 g/mol, XLogP of 11.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methyl-8H-naphthalen-8-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 176855377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).