2,6-bis(2,4,6-trimethylphenyl)benzenethiolate;ruthenium(1+);tris(4-fluorophenyl)phosphanium

C42H38F3PRuS+ — CID 177429030

IUPAC2,6-bis(2,4,6-trimethylphenyl)benzenethiolate;ruthenium(1+);tris(4-fluorophenyl)phosphanium
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2[S-])c(C)c1.Fc1ccc([PH+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.[Ru+]
InChIInChI=1S/C24H26S.C18H12F3P.Ru/c1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25)23-18(5)12-15(2)13-19(23)6;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;/h7-13,25H,1-6H3;1-12H;/q;;+1
InChIKeyLDZCWZRBKVGMTI-UHFFFAOYSA-N
MW763.87 g/mol
LogP10.37
Rot. Bonds5

About 2,6-bis(2,4,6-trimethylphenyl)benzenethiolate;ruthenium(1+);tris(4-fluorophenyl)phosphanium

2,6-bis(2,4,6-trimethylphenyl)benzenethiolate;ruthenium(1+);tris(4-fluorophenyl)phosphanium (PubChem CID 177429030) has the molecular formula C42H38F3PRuS+ and a molecular weight of 763.87 g/mol. Its IUPAC name is 2,6-bis(2,4,6-trimethylphenyl)benzenethiolate;ruthenium(1+);tris(4-fluorophenyl)phosphanium.

Molecular Properties

Compound Name2,6-bis(2,4,6-trimethylphenyl)benzenethiolate;ruthenium(1+);tris(4-fluorophenyl)phosphanium
PubChem CID177429030
Molecular FormulaC42H38F3PRuS+
Molecular Weight763.87 g/mol
Exact Mass764.14
IUPAC Name2,6-bis(2,4,6-trimethylphenyl)benzenethiolate;ruthenium(1+);tris(4-fluorophenyl)phosphanium
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2[S-])c(C)c1.Fc1ccc([PH+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.[Ru+]
InChIInChI=1S/C24H26S.C18H12F3P.Ru/c1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25)23-18(5)12-15(2)13-19(23)6;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;/h7-13,25H,1-6H3;1-12H;/q;;+1
InChIKeyLDZCWZRBKVGMTI-UHFFFAOYSA-N
XLogP10.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.87
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 2,6-bis(2,4,6-trimethylphenyl)benzenethiolate;ruthenium(1+);tris(4-fluorophenyl)phosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-fluoro-2-methylphenyl)-1,3,5-trimethylbenzene
CID 91665782
2-[2-[2,3-bis(2,4,6-trimethylphenyl)phenoxy]-6-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene
CID 151096565
2,6-bis(2,4,6-trimethylphenyl)benzeneselenolate
CID 132518583
CID 137158148
CID 137158148
CID 134905872
CID 134905872
CID 71528335
CID 71528335
tris(4-fluorophenyl)phosphanium
CID 23413715
2-[2-[[2,6-bis(2,4,6-trimethylphenyl)phenyl]ditellanyl]-3-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene
CID 101453137
bis([2,6-bis(2,4,6-trimethylphenyl)phenyl]azanide);nickel(2+)
CID 139137061
CID 6394929
CID 6394929
benzene;tetrakis([2,6-bis(2,4,6-trimethylphenyl)phenyl]azanide);bis(manganese(2+))
CID 139162852
2,6-bis(2,4,6-trimethylphenyl)benzenecarbodithioate;copper(1+)
CID 132518578

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,4,6-trimethylphenyl)benzenethiolate;ruthenium(1+);tris(4-fluorophenyl)phosphanium?
The IUPAC name of 2,6-bis(2,4,6-trimethylphenyl)benzenethiolate;ruthenium(1+);tris(4-fluorophenyl)phosphanium (CID 177429030) is 2,6-bis(2,4,6-trimethylphenyl)benzenethiolate;ruthenium(1+);tris(4-fluorophenyl)phosphanium.
What is the SMILES notation for 2,6-bis(2,4,6-trimethylphenyl)benzenethiolate;ruthenium(1+);tris(4-fluorophenyl)phosphanium?
The canonical SMILES for 2,6-bis(2,4,6-trimethylphenyl)benzenethiolate;ruthenium(1+);tris(4-fluorophenyl)phosphanium is Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2[S-])c(C)c1.Fc1ccc([PH+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.[Ru+].
What is the InChIKey of 2,6-bis(2,4,6-trimethylphenyl)benzenethiolate;ruthenium(1+);tris(4-fluorophenyl)phosphanium?
The InChIKey is LDZCWZRBKVGMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26S.C18H12F3P.Ru/c1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25)23-18(5)12-15(2)13-19(23)6;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;/h7-13,25H,1-6H3;1-12H;/q;;+1.
What are the key properties of 2,6-bis(2,4,6-trimethylphenyl)benzenethiolate;ruthenium(1+);tris(4-fluorophenyl)phosphanium?
2,6-bis(2,4,6-trimethylphenyl)benzenethiolate;ruthenium(1+);tris(4-fluorophenyl)phosphanium has a molecular weight of 763.87 g/mol, XLogP of 10.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2,4,6-trimethylphenyl)benzenethiolate;ruthenium(1+);tris(4-fluorophenyl)phosphanium is sourced from PubChem (CID 177429030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).