1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione

C41H32O3S2 — CID 14204922

IUPAC1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione
SMILESCC(C)(C)c1ccc(COc2ccc(Sc3cccc4c3C(=O)c3cccc(Sc5ccc6ccccc6c5)c3C4=O)cc2)cc1
InChIInChI=1S/C41H32O3S2/c1-41(2,3)29-17-14-26(15-18-29)25-44-30-19-22-31(23-20-30)45-35-12-6-10-33-37(35)39(42)34-11-7-13-36(38(34)40(33)43)46-32-21-16-27-8-4-5-9-28(27)24-32/h4-24H,25H2,1-3H3
InChIKeyNJTHWFZAPFAUEW-UHFFFAOYSA-N
MW636.84 g/mol
LogP10.79
Rot. Bonds7

About 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione

1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione (PubChem CID 14204922) has the molecular formula C41H32O3S2 and a molecular weight of 636.84 g/mol. Its IUPAC name is 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione
PubChem CID14204922
Molecular FormulaC41H32O3S2
Molecular Weight636.84 g/mol
Exact Mass636.18
IUPAC Name1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione
SMILESCC(C)(C)c1ccc(COc2ccc(Sc3cccc4c3C(=O)c3cccc(Sc5ccc6ccccc6c5)c3C4=O)cc2)cc1
InChIInChI=1S/C41H32O3S2/c1-41(2,3)29-17-14-26(15-18-29)25-44-30-19-22-31(23-20-30)45-35-12-6-10-33-37(35)39(42)34-11-7-13-36(38(34)40(33)43)46-32-21-16-27-8-4-5-9-28(27)24-32/h4-24H,25H2,1-3H3
InChIKeyNJTHWFZAPFAUEW-UHFFFAOYSA-N
XLogP10.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione with MolForge

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Related Compounds

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
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
4-(4-Tert-butylphenyl)sulfanyl-2-[3,5-difluoro-4-[[4-[2-(4-pentylphenyl)ethyl]cyclohexyl]methoxy]phenyl]-1-hydroxyanthracene-9,10-dione
CID 57654707
[2,6-Difluoro-4-[4-[5-(4-hexylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]phenyl] butanoate
CID 57654725
1-[4-[2-Fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione
CID 58969639
1-[4-[4-[4-(4-Ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
CID 59690932
4-(4-Butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium
CID 157260055
Bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-(3,4-dimethylphenoxy)-1-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methane;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene
CID 157305629
Bis(4-methylphenyl)methanone;1,5-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;methane;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;1,4-xylene
CID 157621134
4-(4-Butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;tris(4-cyclododecylphenyl)sulfanium
CID 157746197

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione?
The IUPAC name of 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione (CID 14204922) is 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione?
The canonical SMILES for 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione is CC(C)(C)c1ccc(COc2ccc(Sc3cccc4c3C(=O)c3cccc(Sc5ccc6ccccc6c5)c3C4=O)cc2)cc1.
What is the InChIKey of 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione?
The InChIKey is NJTHWFZAPFAUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32O3S2/c1-41(2,3)29-17-14-26(15-18-29)25-44-30-19-22-31(23-20-30)45-35-12-6-10-33-37(35)39(42)34-11-7-13-36(38(34)40(33)43)46-32-21-16-27-8-4-5-9-28(27)24-32/h4-24H,25H2,1-3H3.
What are the key properties of 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione?
1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione has a molecular weight of 636.84 g/mol, XLogP of 10.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione is sourced from PubChem (CID 14204922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).