4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;bis(3-ethynyldibenzothiophene);bis(gold(1+))

C56H44Au2P2S2+2 — CID 164789861

IUPAC4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;bis(3-ethynyldibenzothiophene);bis(gold(1+))
SMILES[Au+].[Au+].[C-]#Cc1ccc2c(c1)sc1ccccc12.[C-]#Cc1ccc2c(c1)sc1ccccc12.c1ccc([PH+](CCCC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H28P2.2C14H7S.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*1-2-10-7-8-12-11-5-3-4-6-13(11)15-14(12)9-10;;/h1-12,15-22H,13-14,23-24H2;2*3-9H;;/q;2*-1;2*+1/p+2
InChIKeyMGWKNFNCBABSLB-UHFFFAOYSA-P
MW1236.98 g/mol
LogP13.48
Rot. Bonds9

About 4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;bis(3-ethynyldibenzothiophene);bis(gold(1+))

4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;bis(3-ethynyldibenzothiophene);bis(gold(1+)) (PubChem CID 164789861) has the molecular formula C56H44Au2P2S2+2 and a molecular weight of 1236.98 g/mol. Its IUPAC name is 4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;bis(3-ethynyldibenzothiophene);bis(gold(1+)).

Molecular Properties

Compound Name4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;bis(3-ethynyldibenzothiophene);bis(gold(1+))
PubChem CID164789861
Molecular FormulaC56H44Au2P2S2+2
Molecular Weight1236.98 g/mol
Exact Mass1236.17
IUPAC Name4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;bis(3-ethynyldibenzothiophene);bis(gold(1+))
SMILES[Au+].[Au+].[C-]#Cc1ccc2c(c1)sc1ccccc12.[C-]#Cc1ccc2c(c1)sc1ccccc12.c1ccc([PH+](CCCC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H28P2.2C14H7S.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*1-2-10-7-8-12-11-5-3-4-6-13(11)15-14(12)9-10;;/h1-12,15-22H,13-14,23-24H2;2*3-9H;;/q;2*-1;2*+1/p+2
InChIKeyMGWKNFNCBABSLB-UHFFFAOYSA-P
XLogP13.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001236.98
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

bis(2,8-bis(ethynyl)dibenzothiophene);bis(4-diphenylphosphaniumylbutyl(diphenyl)phosphanium);tetrakis(gold(1+))
CID 164789673
bis(3,7-bis(ethynyl)dibenzofuran);4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;tetrakis(gold(1+))
CID 164790188
diphenylphosphaniumylmethyl(diphenyl)phosphanium;bis(2-ethynyltriphenylene);bis(gold(1+))
CID 162499734
(2-diphenylphosphaniumylphenyl)-diphenylphosphanium;bis(2-ethynyltriphenylene);bis(gold(1+))
CID 162499829
2-diphenylphosphaniumylethyl(diphenyl)phosphanium;2-ethynyl-9H-fluorene;3-ethynyl-9-methylcarbazole;bis(gold(1+))
CID 164789760
4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile
CID 156576874
dibenzothiophene;methane
CID 162233710
3-(2-dibenzothiophen-3-ylethynyl)-N-(4-ethynylphenyl)-N-phenylaniline
CID 134250119
bis(dimethylphosphaniumylmethyl(dimethyl)phosphanium);diphenylphosphaniumylmethyl-methyl-phenylphosphanium;tetrakis(2-ethynyl-9-methylcarbazole);tetrakis(3-ethynyl-9-methylcarbazole);octakis(gold(1+));methyl-[[methyl(phenyl)phosphaniumyl]methyl]-phenylphosphanium
CID 164955509
3-iododibenzothiophene
CID 86150547
4-[3-(7-cyanodibenzothiophen-2-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile
CID 146354619
bis(dibenzothiophene);ethane
CID 143921746

Frequently Asked Questions

What is the IUPAC name of 4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;bis(3-ethynyldibenzothiophene);bis(gold(1+))?
The IUPAC name of 4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;bis(3-ethynyldibenzothiophene);bis(gold(1+)) (CID 164789861) is 4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;bis(3-ethynyldibenzothiophene);bis(gold(1+)).
What is the SMILES notation for 4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;bis(3-ethynyldibenzothiophene);bis(gold(1+))?
The canonical SMILES for 4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;bis(3-ethynyldibenzothiophene);bis(gold(1+)) is [Au+].[Au+].[C-]#Cc1ccc2c(c1)sc1ccccc12.[C-]#Cc1ccc2c(c1)sc1ccccc12.c1ccc([PH+](CCCC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;bis(3-ethynyldibenzothiophene);bis(gold(1+))?
The InChIKey is MGWKNFNCBABSLB-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H28P2.2C14H7S.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*1-2-10-7-8-12-11-5-3-4-6-13(11)15-14(12)9-10;;/h1-12,15-22H,13-14,23-24H2;2*3-9H;;/q;2*-1;2*+1/p+2.
What are the key properties of 4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;bis(3-ethynyldibenzothiophene);bis(gold(1+))?
4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;bis(3-ethynyldibenzothiophene);bis(gold(1+)) has a molecular weight of 1236.98 g/mol, XLogP of 13.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;bis(3-ethynyldibenzothiophene);bis(gold(1+)) is sourced from PubChem (CID 164789861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).