[3-[7-(1,1-dideuterio-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium

C45H61IrN2O2SSi- — CID 176855188

About [3-[7-(1,1-dideuterio-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium

[3-[7-(1,1-dideuterio-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium (PubChem CID 176855188) has the molecular formula C45H61IrN2O2SSi- and a molecular weight of 916.38 g/mol. Its IUPAC name is [3-[7-(1,1-dideuterio-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium.

Molecular Properties

• Compound Name: [3-[7-(1,1-dideuterio-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
• PubChem CID: 176855188
• Molecular Formula: C45H61IrN2O2SSi-
• Molecular Weight: 916.38 g/mol
• Exact Mass: 916.40
• IUPAC Name: [3-[7-(1,1-dideuterio-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
• SMILES: CC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.[2H]C([2H])(c1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c([Si](C)(C)C)c3)ncnc12)C(C)(C)C.[Ir]
• InChI: InChI=1S/C28H29N2SSi.C17H32O2.Ir/c1-28(2,3)16-18-11-12-22-23(13-18)31-27-25(29-17-30-26(22)27)20-14-19-9-7-8-10-21(19)24(15-20)32(4,5)6;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h7-13,15,17H,16H2,1-6H3;9-13,16-18H,1-8H3;/q-1;;/b;14-9-;/i16D2
• InChIKey: XDRFDAVRFXLIFQ-OCUNGSKDSA-N
• XLogP: 12.45
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.38
LogP ≤ 5	12.45
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 [3-[7-(1,1-dideuterio-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?

The IUPAC name of [3-[7-(1,1-dideuterio-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium (CID 176855188) is [3-[7-(1,1-dideuterio-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium.

What is the SMILES notation for [3-[7-(1,1-dideuterio-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?

The canonical SMILES for [3-[7-(1,1-dideuterio-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium is CC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.[2H]C([2H])(c1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c([Si](C)(C)C)c3)ncnc12)C(C)(C)C.[Ir].

What is the InChIKey of [3-[7-(1,1-dideuterio-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?

The InChIKey is XDRFDAVRFXLIFQ-OCUNGSKDSA-N. The full InChI is InChI=1S/C28H29N2SSi.C17H32O2.Ir/c1-28(2,3)16-18-11-12-22-23(13-18)31-27-25(29-17-30-26(22)27)20-14-19-9-7-8-10-21(19)24(15-20)32(4,5)6;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h7-13,15,17H,16H2,1-6H3;9-13,16-18H,1-8H3;/q-1;;/b;14-9-;/i16D2;;.

What are the key properties of [3-[7-(1,1-dideuterio-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?

[3-[7-(1,1-dideuterio-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium has a molecular weight of 916.38 g/mol, XLogP of 12.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-(1,1-dideuterio-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium is sourced from PubChem (CID 176855188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).