[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

C43H57IrN2O2SSi- — CID 176855416

About [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

[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 (PubChem CID 176855416) has the molecular formula C43H57IrN2O2SSi- and a molecular weight of 886.31 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 176855416
• Molecular Formula: C43H57IrN2O2SSi-
• Molecular Weight: 886.31 g/mol
• Exact Mass: 886.35
• IUPAC Name: [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
• SMILES: CC(C)c1cc(-c2ncnc3c2sc2cc(C(C)(C)C)ccc23)[c-]c2ccc([Si](C)(C)C)cc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C30H33N2SSi.C13H24O2.Ir/c1-18(2)24-14-20(13-19-9-11-22(16-25(19)24)34(6,7)8)27-29-28(32-17-31-27)23-12-10-21(30(3,4)5)15-26(23)33-29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-12,14-18H,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: UWPWULQKNIUUTM-DZTQYQPZSA-N
• XLogP: 12.30
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.31
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CC(C)c1cc(-c2ncnc3c2sc2cc(C(C)(C)C)ccc23)[c-]c2ccc([Si](C)(C)C)cc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

What is the InChIKey of [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?

The InChIKey is UWPWULQKNIUUTM-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H33N2SSi.C13H24O2.Ir/c1-18(2)24-14-20(13-19-9-11-22(16-25(19)24)34(6,7)8)27-29-28(32-17-31-27)23-12-10-21(30(3,4)5)15-26(23)33-29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-12,14-18H,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of [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?

[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 has a molecular weight of 886.31 g/mol, XLogP of 12.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 176855416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).