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

C41H38O3S2 — CID 171457841

IUPAC1-[4-[(4-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione
SMILESCCCCc1ccc(COc2ccc(Sc3cccc4c3C(=O)c3cccc(Sc5ccc(C(C)(C)C)cc5)c3C4=O)cc2)cc1
InChIInChI=1S/C41H38O3S2/c1-5-6-9-27-14-16-28(17-15-27)26-44-30-20-24-32(25-21-30)46-36-13-8-11-34-38(36)40(43)33-10-7-12-35(37(33)39(34)42)45-31-22-18-29(19-23-31)41(2,3)4/h7-8,10-25H,5-6,9,26H2,1-4H3
InChIKeyUXWBXXIKONJVMK-UHFFFAOYSA-N
MW642.89 g/mol
LogP10.98
Rot. Bonds10

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

1-[4-[(4-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione (PubChem CID 171457841) has the molecular formula C41H38O3S2 and a molecular weight of 642.89 g/mol. Its IUPAC name is 1-[4-[(4-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-[4-[(4-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione
PubChem CID171457841
Molecular FormulaC41H38O3S2
Molecular Weight642.89 g/mol
Exact Mass642.23
IUPAC Name1-[4-[(4-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione
SMILESCCCCc1ccc(COc2ccc(Sc3cccc4c3C(=O)c3cccc(Sc5ccc(C(C)(C)C)cc5)c3C4=O)cc2)cc1
InChIInChI=1S/C41H38O3S2/c1-5-6-9-27-14-16-28(17-15-27)26-44-30-20-24-32(25-21-30)46-36-13-8-11-34-38(36)40(43)33-10-7-12-35(37(33)39(34)42)45-31-22-18-29(19-23-31)41(2,3)4/h7-8,10-25H,5-6,9,26H2,1-4H3
InChIKeyUXWBXXIKONJVMK-UHFFFAOYSA-N
XLogP10.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.89
LogP ≤ 510.98
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-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione with MolForge

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Related Compounds

1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione
CID 171457849
1-[4-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione
CID 171457868
1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione
CID 177280290
1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione
CID 177280281
1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione
CID 171457832
1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione
CID 59690900
1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione
CID 177280300
4-[(4-butylphenoxy)methyl]aniline
CID 115492301
1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 59690980
1-butyl-4-[2-(4-ethoxyphenyl)propan-2-yl]benzene
CID 54365174
1-butyl-4-[2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 170603027
1-ethyl-4-[(4-pentylphenyl)methoxy]benzene
CID 142992218

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione?
The IUPAC name of 1-[4-[(4-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione (CID 171457841) is 1-[4-[(4-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-[4-[(4-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-[4-[(4-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione is CCCCc1ccc(COc2ccc(Sc3cccc4c3C(=O)c3cccc(Sc5ccc(C(C)(C)C)cc5)c3C4=O)cc2)cc1.
What is the InChIKey of 1-[4-[(4-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione?
The InChIKey is UXWBXXIKONJVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38O3S2/c1-5-6-9-27-14-16-28(17-15-27)26-44-30-20-24-32(25-21-30)46-36-13-8-11-34-38(36)40(43)33-10-7-12-35(37(33)39(34)42)45-31-22-18-29(19-23-31)41(2,3)4/h7-8,10-25H,5-6,9,26H2,1-4H3.
What are the key properties of 1-[4-[(4-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione?
1-[4-[(4-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione has a molecular weight of 642.89 g/mol, XLogP of 10.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione is sourced from PubChem (CID 171457841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).