bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;1-(2H-imidazol-2-id-1-ylmethyl)-2H-imidazol-2-ide

C39H32Au2N4Si2-4 — CID 164789801

About bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;1-(2H-imidazol-2-id-1-ylmethyl)-2H-imidazol-2-ide

bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;1-(2H-imidazol-2-id-1-ylmethyl)-2H-imidazol-2-ide (PubChem CID 164789801) has the molecular formula C39H32Au2N4Si2-4 and a molecular weight of 1006.82 g/mol. Its IUPAC name is bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;1-(2H-imidazol-2-id-1-ylmethyl)-2H-imidazol-2-ide.

Molecular Properties

• Compound Name: bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;1-(2H-imidazol-2-id-1-ylmethyl)-2H-imidazol-2-ide
• PubChem CID: 164789801
• Molecular Formula: C39H32Au2N4Si2-4
• Molecular Weight: 1006.82 g/mol
• Exact Mass: 1006.15
• IUPAC Name: bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;1-(2H-imidazol-2-id-1-ylmethyl)-2H-imidazol-2-ide
• SMILES: [Au].[Au].[C-]#Cc1ccc2c(c1)[Si](C)(C)c1ccccc1-2.[C-]#Cc1ccc2c(c1)[Si](C)(C)c1ccccc1-2.[c-]1nccn1Cn1[c-]ncc1
• InChI: InChI=1S/2C16H13Si.C7H6N4.2Au/c2*1-4-12-9-10-14-13-7-5-6-8-15(13)17(2,3)16(14)11-12;1-3-10(5-8-1)7-11-4-2-9-6-11;;/h2*5-11H,2-3H3;1-4H,7H2;;/q2*-1;-2
• InChIKey: DLLWRSUEKUQEJR-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.82
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;1-(2H-imidazol-2-id-1-ylmethyl)-2H-imidazol-2-ide?

The IUPAC name of bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;1-(2H-imidazol-2-id-1-ylmethyl)-2H-imidazol-2-ide (CID 164789801) is bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;1-(2H-imidazol-2-id-1-ylmethyl)-2H-imidazol-2-ide.

What is the SMILES notation for bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;1-(2H-imidazol-2-id-1-ylmethyl)-2H-imidazol-2-ide?

The canonical SMILES for bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;1-(2H-imidazol-2-id-1-ylmethyl)-2H-imidazol-2-ide is [Au].[Au].[C-]#Cc1ccc2c(c1)[Si](C)(C)c1ccccc1-2.[C-]#Cc1ccc2c(c1)[Si](C)(C)c1ccccc1-2.[c-]1nccn1Cn1[c-]ncc1.

What is the InChIKey of bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;1-(2H-imidazol-2-id-1-ylmethyl)-2H-imidazol-2-ide?

The InChIKey is DLLWRSUEKUQEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H13Si.C7H6N4.2Au/c2*1-4-12-9-10-14-13-7-5-6-8-15(13)17(2,3)16(14)11-12;1-3-10(5-8-1)7-11-4-2-9-6-11;;/h2*5-11H,2-3H3;1-4H,7H2;;/q2*-1;-2;;.

What are the key properties of bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;1-(2H-imidazol-2-id-1-ylmethyl)-2H-imidazol-2-ide?

bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;1-(2H-imidazol-2-id-1-ylmethyl)-2H-imidazol-2-ide has a molecular weight of 1006.82 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;1-(2H-imidazol-2-id-1-ylmethyl)-2H-imidazol-2-ide is sourced from PubChem (CID 164789801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).