1-(4-tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione

C31H23F3O3S2 — CID 54238587

IUPAC1-(4-tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione
SMILESCC(C)(C)c1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4cccc(OC(F)(F)F)c4)c2C3=O)cc1
InChIInChI=1S/C31H23F3O3S2/c1-30(2,3)18-13-15-20(16-14-18)38-24-11-5-9-22-26(24)28(35)23-10-6-12-25(27(23)29(22)36)39-21-8-4-7-19(17-21)37-31(32,33)34/h4-17H,1-3H3
InChIKeyQOIWUBBBDNXATF-UHFFFAOYSA-N
MW564.65 g/mol
LogP8.96
Rot. Bonds5

About 1-(4-tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione

1-(4-tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione (PubChem CID 54238587) has the molecular formula C31H23F3O3S2 and a molecular weight of 564.65 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione
PubChem CID54238587
Molecular FormulaC31H23F3O3S2
Molecular Weight564.65 g/mol
Exact Mass564.10
IUPAC Name1-(4-tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione
SMILESCC(C)(C)c1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4cccc(OC(F)(F)F)c4)c2C3=O)cc1
InChIInChI=1S/C31H23F3O3S2/c1-30(2,3)18-13-15-20(16-14-18)38-24-11-5-9-22-26(24)28(35)23-10-6-12-25(27(23)29(22)36)39-21-8-4-7-19(17-21)37-31(32,33)34/h4-17H,1-3H3
InChIKeyQOIWUBBBDNXATF-UHFFFAOYSA-N
XLogP8.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2,3-Bis[(3-methoxyphenyl)sulfanyl]naphthalene-1,4-dione
CID 42600204
9,10-Anthracenedione, 1,5-bis[[(4-methoxyphenyl)methyl]thio]-
CID 11049516
6-Methoxy-3-thiahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4(9),5,7,12,14,16(24),17,19,21-undecaen-10-one
CID 12174415
1-(4-Fluorophenyl)-4-(4-methoxyphenyl)thioxanthen-9-one
CID 101570370
3-Ethoxy-7-methoxy-1-(3-methylphenyl)sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
CID 53803382
[2,6-Difluoro-4-[4-[5-(4-hexylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]phenyl] butanoate
CID 57654725
[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium
CID 58537838
1-[4-[2-Fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione
CID 58969639
[4-(4-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
CID 59797403
[[5-[4-[5-Methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
CID 139989836
[4-(3-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate
CID 139989841
[[4-(2-Benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-lambda4-sulfanyl] perchlorate
CID 139989850

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione?
The IUPAC name of 1-(4-tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione (CID 54238587) is 1-(4-tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione is CC(C)(C)c1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4cccc(OC(F)(F)F)c4)c2C3=O)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione?
The InChIKey is QOIWUBBBDNXATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3O3S2/c1-30(2,3)18-13-15-20(16-14-18)38-24-11-5-9-22-26(24)28(35)23-10-6-12-25(27(23)29(22)36)39-21-8-4-7-19(17-21)37-31(32,33)34/h4-17H,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione?
1-(4-tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione has a molecular weight of 564.65 g/mol, XLogP of 8.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione is sourced from PubChem (CID 54238587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).