1,5-bis[(4-methoxyphenyl)methylsulfanyl]anthracene-9,10-dione

C30H24O4S2 — CID 11049516

IUPAC1,5-bis[(4-methoxyphenyl)methylsulfanyl]anthracene-9,10-dione
SMILESCOc1ccc(CSc2cccc3c2C(=O)c2cccc(SCc4ccc(OC)cc4)c2C3=O)cc1
InChIInChI=1S/C30H24O4S2/c1-33-21-13-9-19(10-14-21)17-35-25-7-3-5-23-27(25)29(31)24-6-4-8-26(28(24)30(23)32)36-18-20-11-15-22(34-2)16-12-20/h3-16H,17-18H2,1-2H3
InChIKeyDLKMIRQESWFPOX-UHFFFAOYSA-N
MW512.65 g/mol
LogP7.06
Rot. Bonds8

About 1,5-bis[(4-methoxyphenyl)methylsulfanyl]anthracene-9,10-dione

1,5-bis[(4-methoxyphenyl)methylsulfanyl]anthracene-9,10-dione (PubChem CID 11049516) has the molecular formula C30H24O4S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is 1,5-bis[(4-methoxyphenyl)methylsulfanyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-bis[(4-methoxyphenyl)methylsulfanyl]anthracene-9,10-dione
PubChem CID11049516
Molecular FormulaC30H24O4S2
Molecular Weight512.65 g/mol
Exact Mass512.11
IUPAC Name1,5-bis[(4-methoxyphenyl)methylsulfanyl]anthracene-9,10-dione
SMILESCOc1ccc(CSc2cccc3c2C(=O)c2cccc(SCc4ccc(OC)cc4)c2C3=O)cc1
InChIInChI=1S/C30H24O4S2/c1-33-21-13-9-19(10-14-21)17-35-25-7-3-5-23-27(25)29(31)24-6-4-8-26(28(24)30(23)32)36-18-20-11-15-22(34-2)16-12-20/h3-16H,17-18H2,1-2H3
InChIKeyDLKMIRQESWFPOX-UHFFFAOYSA-N
XLogP7.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis[(4-methoxyphenyl)methylsulfanyl]anthracene-9,10-dione?
The IUPAC name of 1,5-bis[(4-methoxyphenyl)methylsulfanyl]anthracene-9,10-dione (CID 11049516) is 1,5-bis[(4-methoxyphenyl)methylsulfanyl]anthracene-9,10-dione.
What is the SMILES notation for 1,5-bis[(4-methoxyphenyl)methylsulfanyl]anthracene-9,10-dione?
The canonical SMILES for 1,5-bis[(4-methoxyphenyl)methylsulfanyl]anthracene-9,10-dione is COc1ccc(CSc2cccc3c2C(=O)c2cccc(SCc4ccc(OC)cc4)c2C3=O)cc1.
What is the InChIKey of 1,5-bis[(4-methoxyphenyl)methylsulfanyl]anthracene-9,10-dione?
The InChIKey is DLKMIRQESWFPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O4S2/c1-33-21-13-9-19(10-14-21)17-35-25-7-3-5-23-27(25)29(31)24-6-4-8-26(28(24)30(23)32)36-18-20-11-15-22(34-2)16-12-20/h3-16H,17-18H2,1-2H3.
What are the key properties of 1,5-bis[(4-methoxyphenyl)methylsulfanyl]anthracene-9,10-dione?
1,5-bis[(4-methoxyphenyl)methylsulfanyl]anthracene-9,10-dione has a molecular weight of 512.65 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[(4-methoxyphenyl)methylsulfanyl]anthracene-9,10-dione is sourced from PubChem (CID 11049516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).