[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethanone

C34H25F3O2S2 — CID 139989837

IUPAC[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethanone
SMILESCOc1ccc(Sc2ccccc2C(F)(F)F)c(-c2ccc(Sc3ccc(C)c(C(=O)c4ccccc4)c3)cc2)c1
InChIInChI=1S/C34H25F3O2S2/c1-22-12-16-27(21-28(22)33(38)24-8-4-3-5-9-24)40-26-17-13-23(14-18-26)29-20-25(39-2)15-19-31(29)41-32-11-7-6-10-30(32)34(35,36)37/h3-21H,1-2H3
InChIKeyJECREBHXFZXZTR-UHFFFAOYSA-N
MW586.70 g/mol
LogP10.22
Rot. Bonds8

About [5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethanone

[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethanone (PubChem CID 139989837) has the molecular formula C34H25F3O2S2 and a molecular weight of 586.70 g/mol. Its IUPAC name is [5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethanone
PubChem CID139989837
Molecular FormulaC34H25F3O2S2
Molecular Weight586.70 g/mol
Exact Mass586.12
IUPAC Name[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethanone
SMILESCOc1ccc(Sc2ccccc2C(F)(F)F)c(-c2ccc(Sc3ccc(C)c(C(=O)c4ccccc4)c3)cc2)c1
InChIInChI=1S/C34H25F3O2S2/c1-22-12-16-27(21-28(22)33(38)24-8-4-3-5-9-24)40-26-17-13-23(14-18-26)29-20-25(39-2)15-19-31(29)41-32-11-7-6-10-30(32)34(35,36)37/h3-21H,1-2H3
InChIKeyJECREBHXFZXZTR-UHFFFAOYSA-N
XLogP10.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9,10-Anthracenedione, 1,5-bis[[(4-methoxyphenyl)methyl]thio]-
CID 11049516
1-[2,4-Bis(4-fluorophenyl)-6-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 123157420
(2E)-1-(4,4''-Difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
CID 139084254
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
1-(4-Tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione
CID 54238587
[2,6-Difluoro-4-[4-[5-(4-hexylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]phenyl] butanoate
CID 57654725
2-(4-Propan-2-ylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 58007995
[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
Bis(4-fluorophenyl)-[4-[4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]sulfanium
CID 87292456

Frequently Asked Questions

What is the IUPAC name of [5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethanone?
The IUPAC name of [5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethanone (CID 139989837) is [5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethanone.
What is the SMILES notation for [5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethanone?
The canonical SMILES for [5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethanone is COc1ccc(Sc2ccccc2C(F)(F)F)c(-c2ccc(Sc3ccc(C)c(C(=O)c4ccccc4)c3)cc2)c1.
What is the InChIKey of [5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethanone?
The InChIKey is JECREBHXFZXZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F3O2S2/c1-22-12-16-27(21-28(22)33(38)24-8-4-3-5-9-24)40-26-17-13-23(14-18-26)29-20-25(39-2)15-19-31(29)41-32-11-7-6-10-30(32)34(35,36)37/h3-21H,1-2H3.
What are the key properties of [5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethanone?
[5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethanone has a molecular weight of 586.70 g/mol, XLogP of 10.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethanone is sourced from PubChem (CID 139989837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).