[4-(9,10-dibutoxyanthracen-2-yl)sulfanylphenyl]-phenyl-[4-(trifluoromethyl)phenyl]sulfanium

C41H38F3O2S2+ — CID 140600605

IUPAC[4-(9,10-dibutoxyanthracen-2-yl)sulfanylphenyl]-phenyl-[4-(trifluoromethyl)phenyl]sulfanium
SMILESCCCCOc1c2ccccc2c(OCCCC)c2cc(Sc3ccc([S+](c4ccccc4)c4ccc(C(F)(F)F)cc4)cc3)ccc12
InChIInChI=1S/C41H38F3O2S2/c1-3-5-26-45-39-35-14-10-11-15-36(35)40(46-27-6-4-2)38-28-31(20-25-37(38)39)47-30-18-23-34(24-19-30)48(32-12-8-7-9-13-32)33-21-16-29(17-22-33)41(42,43)44/h7-25,28H,3-6,26-27H2,1-2H3/q+1
InChIKeyPBRQICMJSGRSIM-UHFFFAOYSA-N
MW683.88 g/mol
LogP12.62
Rot. Bonds13

About [4-(9,10-dibutoxyanthracen-2-yl)sulfanylphenyl]-phenyl-[4-(trifluoromethyl)phenyl]sulfanium

[4-(9,10-dibutoxyanthracen-2-yl)sulfanylphenyl]-phenyl-[4-(trifluoromethyl)phenyl]sulfanium (PubChem CID 140600605) has the molecular formula C41H38F3O2S2+ and a molecular weight of 683.88 g/mol. Its IUPAC name is [4-(9,10-dibutoxyanthracen-2-yl)sulfanylphenyl]-phenyl-[4-(trifluoromethyl)phenyl]sulfanium.

Molecular Properties

Compound Name[4-(9,10-dibutoxyanthracen-2-yl)sulfanylphenyl]-phenyl-[4-(trifluoromethyl)phenyl]sulfanium
PubChem CID140600605
Molecular FormulaC41H38F3O2S2+
Molecular Weight683.88 g/mol
Exact Mass683.23
IUPAC Name[4-(9,10-dibutoxyanthracen-2-yl)sulfanylphenyl]-phenyl-[4-(trifluoromethyl)phenyl]sulfanium
SMILESCCCCOc1c2ccccc2c(OCCCC)c2cc(Sc3ccc([S+](c4ccccc4)c4ccc(C(F)(F)F)cc4)cc3)ccc12
InChIInChI=1S/C41H38F3O2S2/c1-3-5-26-45-39-35-14-10-11-15-36(35)40(46-27-6-4-2)38-28-31(20-25-37(38)39)47-30-18-23-34(24-19-30)48(32-12-8-7-9-13-32)33-21-16-29(17-22-33)41(42,43)44/h7-25,28H,3-6,26-27H2,1-2H3/q+1
InChIKeyPBRQICMJSGRSIM-UHFFFAOYSA-N
XLogP12.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.88
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1,4-Dimethoxy-2-(2-methylphenyl)sulfanyl-3-[2-(trifluoromethyl)phenyl]naphthalene
CID 168345806
10-Methylsulfinyl-1-(2,2,2-trifluoroethoxy)phenanthrene
CID 177588038
9,10-Didecoxy-2,6-bis[3-fluoro-4-(4-propylphenyl)phenyl]anthracene
CID 58795169
6-Benzyloxy-2-(4-methoxy-phenyl)-1-{4-[4-(4,4,5,5,5-pentafluoro-pentylsulfanyl)-butoxy]phenoxy}-naphtalene
CID 58830669
1-[4-[4-[4-[4-[2,6-Dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene
CID 59266895
2-[2-[4-[4-(4-Butylsulfanylphenyl)phenyl]-5-fluoro-2-methylphenyl]ethynyl]-6-ethoxynaphthalene
CID 134376493
[Bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139785776
[10-(2-Fluoropropanoyloxy)-3-phenylsulfanylanthracen-9-yl] 2-fluoropropanoate
CID 139894910
2-[1,1,2,2-Tetrafluoro-3-[4-(4-hexoxyphenyl)phenyl]propyl]sulfanylnaphthalene
CID 142763896
7-Fluoro-18-methyl-3-oxa-14-thiahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),2(13),4(24),5,7,9,11,15(23),16,18,20-undecaene
CID 149146885
2-Ethenyl-6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene
CID 156465131
Benzene;benzenesulfonylbenzene;4-(benzenesulfonyl)-1,2-dimethylbenzene;1,1'-biphenyl;2,3-dimethylnaphthalene;1,2-dimethyl-4-phenoxybenzene;1,2-dimethyl-4-phenylbenzene;1,2-dimethyl-4-(2-phenylpropan-2-yl)benzene;ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-1,2-dimethylbenzene;methane;naphthalene;phenoxybenzene;2-phenylpropan-2-ylbenzene;1,2-xylene
CID 157654925

Frequently Asked Questions

What is the IUPAC name of [4-(9,10-dibutoxyanthracen-2-yl)sulfanylphenyl]-phenyl-[4-(trifluoromethyl)phenyl]sulfanium?
The IUPAC name of [4-(9,10-dibutoxyanthracen-2-yl)sulfanylphenyl]-phenyl-[4-(trifluoromethyl)phenyl]sulfanium (CID 140600605) is [4-(9,10-dibutoxyanthracen-2-yl)sulfanylphenyl]-phenyl-[4-(trifluoromethyl)phenyl]sulfanium.
What is the SMILES notation for [4-(9,10-dibutoxyanthracen-2-yl)sulfanylphenyl]-phenyl-[4-(trifluoromethyl)phenyl]sulfanium?
The canonical SMILES for [4-(9,10-dibutoxyanthracen-2-yl)sulfanylphenyl]-phenyl-[4-(trifluoromethyl)phenyl]sulfanium is CCCCOc1c2ccccc2c(OCCCC)c2cc(Sc3ccc([S+](c4ccccc4)c4ccc(C(F)(F)F)cc4)cc3)ccc12.
What is the InChIKey of [4-(9,10-dibutoxyanthracen-2-yl)sulfanylphenyl]-phenyl-[4-(trifluoromethyl)phenyl]sulfanium?
The InChIKey is PBRQICMJSGRSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F3O2S2/c1-3-5-26-45-39-35-14-10-11-15-36(35)40(46-27-6-4-2)38-28-31(20-25-37(38)39)47-30-18-23-34(24-19-30)48(32-12-8-7-9-13-32)33-21-16-29(17-22-33)41(42,43)44/h7-25,28H,3-6,26-27H2,1-2H3/q+1.
What are the key properties of [4-(9,10-dibutoxyanthracen-2-yl)sulfanylphenyl]-phenyl-[4-(trifluoromethyl)phenyl]sulfanium?
[4-(9,10-dibutoxyanthracen-2-yl)sulfanylphenyl]-phenyl-[4-(trifluoromethyl)phenyl]sulfanium has a molecular weight of 683.88 g/mol, XLogP of 12.62, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9,10-dibutoxyanthracen-2-yl)sulfanylphenyl]-phenyl-[4-(trifluoromethyl)phenyl]sulfanium is sourced from PubChem (CID 140600605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).