(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;triethyl-[7-methyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane

C46H62IrNO2SSi- — CID 169078292

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;triethyl-[7-methyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;triethyl-[7-methyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane (PubChem CID 169078292) has the molecular formula C46H62IrNO2SSi- and a molecular weight of 913.38 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;triethyl-[7-methyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;triethyl-[7-methyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane
• PubChem CID: 169078292
• Molecular Formula: C46H62IrNO2SSi-
• Molecular Weight: 913.38 g/mol
• Exact Mass: 913.39
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;triethyl-[7-methyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane
• SMILES: CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.CC[Si](CC)(CC)c1c(C)ccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)C)c3)nccc12.[Ir]
• InChI: InChI=1S/C31H34NSSi.C15H28O2.Ir/c1-7-34(8-2,9-3)31-21(6)14-15-25-26-16-17-32-28(29(26)33-30(25)31)23-18-22-12-10-11-13-24(22)27(19-23)20(4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h10-17,19-20H,7-9H2,1-6H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: JHOHSFZUHBEXQA-SWPBDETKSA-N
• XLogP: 13.86
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.38
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;triethyl-[7-methyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;triethyl-[7-methyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane (CID 169078292) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;triethyl-[7-methyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;triethyl-[7-methyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;triethyl-[7-methyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.CC[Si](CC)(CC)c1c(C)ccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)C)c3)nccc12.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;triethyl-[7-methyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane?

The InChIKey is JHOHSFZUHBEXQA-SWPBDETKSA-N. The full InChI is InChI=1S/C31H34NSSi.C15H28O2.Ir/c1-7-34(8-2,9-3)31-21(6)14-15-25-26-16-17-32-28(29(26)33-30(25)31)23-18-22-12-10-11-13-24(22)27(19-23)20(4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h10-17,19-20H,7-9H2,1-6H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;triethyl-[7-methyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane?

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;triethyl-[7-methyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane has a molecular weight of 913.38 g/mol, XLogP of 13.86, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;triethyl-[7-methyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane is sourced from PubChem (CID 169078292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).