(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;bis(triphenylsulfanium)

C174H203F10O11S5+5 — CID 160668708

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;bis(triphenylsulfanium)
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C1C2CC3CC(C2)CC1C3)C(C)(F)F.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23OS.C22H23S.C19H17S.2C18H15S.5C15H22F2O2/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4*1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;1-8(15(2,16)17)19-14(18)13-11-4-9-3-10(6-11)7-12(13)5-9/h4-17H,1-3H3;4-17H,1-3H3;2-15H,1H3;2*1-15H;4*9-12H,3-8H2,1-2H3;8-13H,3-7H2,1-2H3/q5*+1;;;;;
InChIKeyRMQMAWFGMNJSLP-UHFFFAOYSA-N
MW2820.84 g/mol
LogP45.50
Rot. Bonds31

About (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;bis(triphenylsulfanium)

(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;bis(triphenylsulfanium) (PubChem CID 160668708) has the molecular formula C174H203F10O11S5+5 and a molecular weight of 2820.84 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;bis(triphenylsulfanium).

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;bis(triphenylsulfanium)
PubChem CID160668708
Molecular FormulaC174H203F10O11S5+5
Molecular Weight2820.84 g/mol
Exact Mass2818.37
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;bis(triphenylsulfanium)
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C1C2CC3CC(C2)CC1C3)C(C)(F)F.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23OS.C22H23S.C19H17S.2C18H15S.5C15H22F2O2/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4*1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;1-8(15(2,16)17)19-14(18)13-11-4-9-3-10(6-11)7-12(13)5-9/h4-17H,1-3H3;4-17H,1-3H3;2-15H,1H3;2*1-15H;4*9-12H,3-8H2,1-2H3;8-13H,3-7H2,1-2H3/q5*+1;;;;;
InChIKeyRMQMAWFGMNJSLP-UHFFFAOYSA-N
XLogP45.50
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002820.84
LogP ≤ 545.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;bis(triphenylsulfanium) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;bis(triphenylsulfanium)?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;bis(triphenylsulfanium) (CID 160668708) is (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;bis(triphenylsulfanium).
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;bis(triphenylsulfanium)?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;bis(triphenylsulfanium) is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C1C2CC3CC(C2)CC1C3)C(C)(F)F.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;bis(triphenylsulfanium)?
The InChIKey is RMQMAWFGMNJSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23OS.C22H23S.C19H17S.2C18H15S.5C15H22F2O2/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4*1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;1-8(15(2,16)17)19-14(18)13-11-4-9-3-10(6-11)7-12(13)5-9/h4-17H,1-3H3;4-17H,1-3H3;2-15H,1H3;2*1-15H;4*9-12H,3-8H2,1-2H3;8-13H,3-7H2,1-2H3/q5*+1;;;;;.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;bis(triphenylsulfanium)?
(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;bis(triphenylsulfanium) has a molecular weight of 2820.84 g/mol, XLogP of 45.50, 31 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;bis(triphenylsulfanium) is sourced from PubChem (CID 160668708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).