bis(2,8-bis(ethynyl)dibenzothiophene);bis(4-diphenylphosphaniumylbutyl(diphenyl)phosphanium);tetrakis(gold(1+))

C88H72Au4P4S2+4 — CID 164789673

About bis(2,8-bis(ethynyl)dibenzothiophene);bis(4-diphenylphosphaniumylbutyl(diphenyl)phosphanium);tetrakis(gold(1+))

bis(2,8-bis(ethynyl)dibenzothiophene);bis(4-diphenylphosphaniumylbutyl(diphenyl)phosphanium);tetrakis(gold(1+)) (PubChem CID 164789673) has the molecular formula C88H72Au4P4S2+4 and a molecular weight of 2105.44 g/mol. Its IUPAC name is bis(2,8-bis(ethynyl)dibenzothiophene);bis(4-diphenylphosphaniumylbutyl(diphenyl)phosphanium);tetrakis(gold(1+)).

Molecular Properties

• Compound Name: bis(2,8-bis(ethynyl)dibenzothiophene);bis(4-diphenylphosphaniumylbutyl(diphenyl)phosphanium);tetrakis(gold(1+))
• PubChem CID: 164789673
• Molecular Formula: C88H72Au4P4S2+4
• Molecular Weight: 2105.44 g/mol
• Exact Mass: 2104.27
• IUPAC Name: bis(2,8-bis(ethynyl)dibenzothiophene);bis(4-diphenylphosphaniumylbutyl(diphenyl)phosphanium);tetrakis(gold(1+))
• SMILES: [Au+].[Au+].[Au+].[Au+].[C-]#Cc1ccc2sc3ccc(C#[C-])cc3c2c1.[C-]#Cc1ccc2sc3ccc(C#[C-])cc3c2c1.c1ccc([PH+](CCCC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](CCCC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C28H28P2.2C16H6S.4Au/c2*1-5-15-25(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*1-3-11-5-7-15-13(9-11)14-10-12(4-2)6-8-16(14)17-15;;;;/h2*1-12,15-22H,13-14,23-24H2;2*5-10H;;;;/q;;2*-2;4*+1/p+4
• InChIKey: XSYNDPSMEGATLC-UHFFFAOYSA-R
• XLogP: 18.84
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2105.44
LogP ≤ 5	18.84
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2,8-bis(ethynyl)dibenzothiophene);bis(4-diphenylphosphaniumylbutyl(diphenyl)phosphanium);tetrakis(gold(1+))?

The IUPAC name of bis(2,8-bis(ethynyl)dibenzothiophene);bis(4-diphenylphosphaniumylbutyl(diphenyl)phosphanium);tetrakis(gold(1+)) (CID 164789673) is bis(2,8-bis(ethynyl)dibenzothiophene);bis(4-diphenylphosphaniumylbutyl(diphenyl)phosphanium);tetrakis(gold(1+)).

What is the SMILES notation for bis(2,8-bis(ethynyl)dibenzothiophene);bis(4-diphenylphosphaniumylbutyl(diphenyl)phosphanium);tetrakis(gold(1+))?

The canonical SMILES for bis(2,8-bis(ethynyl)dibenzothiophene);bis(4-diphenylphosphaniumylbutyl(diphenyl)phosphanium);tetrakis(gold(1+)) is [Au+].[Au+].[Au+].[Au+].[C-]#Cc1ccc2sc3ccc(C#[C-])cc3c2c1.[C-]#Cc1ccc2sc3ccc(C#[C-])cc3c2c1.c1ccc([PH+](CCCC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](CCCC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(2,8-bis(ethynyl)dibenzothiophene);bis(4-diphenylphosphaniumylbutyl(diphenyl)phosphanium);tetrakis(gold(1+))?

The InChIKey is XSYNDPSMEGATLC-UHFFFAOYSA-R. The full InChI is InChI=1S/2C28H28P2.2C16H6S.4Au/c2*1-5-15-25(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*1-3-11-5-7-15-13(9-11)14-10-12(4-2)6-8-16(14)17-15;;;;/h2*1-12,15-22H,13-14,23-24H2;2*5-10H;;;;/q;;2*-2;4*+1/p+4.

What are the key properties of bis(2,8-bis(ethynyl)dibenzothiophene);bis(4-diphenylphosphaniumylbutyl(diphenyl)phosphanium);tetrakis(gold(1+))?

bis(2,8-bis(ethynyl)dibenzothiophene);bis(4-diphenylphosphaniumylbutyl(diphenyl)phosphanium);tetrakis(gold(1+)) has a molecular weight of 2105.44 g/mol, XLogP of 18.84, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,8-bis(ethynyl)dibenzothiophene);bis(4-diphenylphosphaniumylbutyl(diphenyl)phosphanium);tetrakis(gold(1+)) is sourced from PubChem (CID 164789673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).