bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine

C60H54Au2N2Si2-2 — CID 164789513

About bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine

bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine (PubChem CID 164789513) has the molecular formula C60H54Au2N2Si2-2 and a molecular weight of 1253.21 g/mol. Its IUPAC name is bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine.

Molecular Properties

• Compound Name: bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine
• PubChem CID: 164789513
• Molecular Formula: C60H54Au2N2Si2-2
• Molecular Weight: 1253.21 g/mol
• Exact Mass: 1252.32
• IUPAC Name: bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine
• SMILES: [Au].[Au].[C-]#Cc1ccc2c(c1)[Si](C)(C)c1ccccc1-2.[C-]#Cc1ccc2c(c1)[Si](C)(C)c1ccccc1-2.c1ccc(N(CCCCN(c2ccccc2)c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C28H28N2.2C16H13Si.2Au/c1-5-15-25(16-6-1)29(26-17-7-2-8-18-26)23-13-14-24-30(27-19-9-3-10-20-27)28-21-11-4-12-22-28;2*1-4-12-9-10-14-13-7-5-6-8-15(13)17(2,3)16(14)11-12;;/h1-12,15-22H,13-14,23-24H2;2*5-11H,2-3H3;;/q;2*-1
• InChIKey: JUAQUHILHLGWCX-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1253.21
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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;N,N,N',N'-tetraphenylbutane-1,4-diamine?

The IUPAC name of bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine (CID 164789513) is bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine.

What is the SMILES notation for bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine?

The canonical SMILES for bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine is [Au].[Au].[C-]#Cc1ccc2c(c1)[Si](C)(C)c1ccccc1-2.[C-]#Cc1ccc2c(c1)[Si](C)(C)c1ccccc1-2.c1ccc(N(CCCCN(c2ccccc2)c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine?

The InChIKey is JUAQUHILHLGWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2.2C16H13Si.2Au/c1-5-15-25(16-6-1)29(26-17-7-2-8-18-26)23-13-14-24-30(27-19-9-3-10-20-27)28-21-11-4-12-22-28;2*1-4-12-9-10-14-13-7-5-6-8-15(13)17(2,3)16(14)11-12;;/h1-12,15-22H,13-14,23-24H2;2*5-11H,2-3H3;;/q;2*-1;;.

What are the key properties of bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine?

bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine has a molecular weight of 1253.21 g/mol, XLogP of 12.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-ethynyl-5,5-dimethylbenzo[b][1]benzosilole);gold;N,N,N',N'-tetraphenylbutane-1,4-diamine is sourced from PubChem (CID 164789513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).