bis(4-tert-butylphenyl)iodanium;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium

C84H82F9IO3S3+4 — CID 160537341

IUPACbis(4-tert-butylphenyl)iodanium;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.COc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.Cc1cc([S+](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H20F9S.C21H21O3S.C20H26I.C18H15S/c1-13-5-15(3)22(16(4)6-13)35(20-8-14(2)7-17(10-20)23(26,27)28)21-11-18(24(29,30)31)9-19(12-21)25(32,33)34;1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-12H,1-4H3;4-15H,1-3H3;7-14H,1-6H3;1-15H/q4*+1
InChIKeyQWIFTJCAWRGPOW-UHFFFAOYSA-N
MW1533.66 g/mol
LogP21.07
Rot. Bonds14

About bis(4-tert-butylphenyl)iodanium;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium

bis(4-tert-butylphenyl)iodanium;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium (PubChem CID 160537341) has the molecular formula C84H82F9IO3S3+4 and a molecular weight of 1533.66 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium
PubChem CID160537341
Molecular FormulaC84H82F9IO3S3+4
Molecular Weight1533.66 g/mol
Exact Mass1532.43
IUPAC Namebis(4-tert-butylphenyl)iodanium;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.COc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.Cc1cc([S+](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H20F9S.C21H21O3S.C20H26I.C18H15S/c1-13-5-15(3)22(16(4)6-13)35(20-8-14(2)7-17(10-20)23(26,27)28)21-11-18(24(29,30)31)9-19(12-21)25(32,33)34;1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-12H,1-4H3;4-15H,1-3H3;7-14H,1-6H3;1-15H/q4*+1
InChIKeyQWIFTJCAWRGPOW-UHFFFAOYSA-N
XLogP21.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001533.66
LogP ≤ 521.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis(4-tert-butylphenyl)iodanium;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium with MolForge

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Related Compounds

(4-Methoxyphenylthio)pyrene
CID 129691164
2-(4-Methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene
CID 20661291
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863642
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21863671
[4-[4-[4-[4-Bis(2,4-dimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4-dimethylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21964743
[4-[4-[4-[4-Bis(2,4,6-trimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4,6-trimethylphenyl)sulfanium;tris(trifluoromethanesulfonate)
CID 21964928
[4-[4-[4-[4-Bis(2,4,6-trimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4,6-trimethylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21964932
[4-[4-[4-[4-Bis(2,4-dimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4-dimethylphenyl)sulfanium;tris(trifluoromethanesulfonate)
CID 21965085
(4-Octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 22728563
Bis(4-methoxyphenyl)-phenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23132943
(4-Methoxy-3,5-dimethylphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23133174
(4-Methoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23133212

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium (CID 160537341) is bis(4-tert-butylphenyl)iodanium;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.COc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.Cc1cc([S+](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium?
The InChIKey is QWIFTJCAWRGPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F9S.C21H21O3S.C20H26I.C18H15S/c1-13-5-15(3)22(16(4)6-13)35(20-8-14(2)7-17(10-20)23(26,27)28)21-11-18(24(29,30)31)9-19(12-21)25(32,33)34;1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-12H,1-4H3;4-15H,1-3H3;7-14H,1-6H3;1-15H/q4*+1.
What are the key properties of bis(4-tert-butylphenyl)iodanium;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium?
bis(4-tert-butylphenyl)iodanium;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium has a molecular weight of 1533.66 g/mol, XLogP of 21.07, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium is sourced from PubChem (CID 160537341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).