1,2-diethyl-4,5-bis(phenylsulfanyl)anthracene-9,10-dione

C30H24O2S2 — CID 18791830

IUPAC1,2-diethyl-4,5-bis(phenylsulfanyl)anthracene-9,10-dione
SMILESCCc1cc(Sc2ccccc2)c2c(c1CC)C(=O)c1cccc(Sc3ccccc3)c1C2=O
InChIInChI=1S/C30H24O2S2/c1-3-19-18-25(34-21-14-9-6-10-15-21)28-27(22(19)4-2)29(31)23-16-11-17-24(26(23)30(28)32)33-20-12-7-5-8-13-20/h5-18H,3-4H2,1-2H3
InChIKeyWVBFUOFVBVLQNV-UHFFFAOYSA-N
MW480.65 g/mol
LogP7.89
Rot. Bonds6

About 1,2-diethyl-4,5-bis(phenylsulfanyl)anthracene-9,10-dione

1,2-diethyl-4,5-bis(phenylsulfanyl)anthracene-9,10-dione (PubChem CID 18791830) has the molecular formula C30H24O2S2 and a molecular weight of 480.65 g/mol. Its IUPAC name is 1,2-diethyl-4,5-bis(phenylsulfanyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,2-diethyl-4,5-bis(phenylsulfanyl)anthracene-9,10-dione
PubChem CID18791830
Molecular FormulaC30H24O2S2
Molecular Weight480.65 g/mol
Exact Mass480.12
IUPAC Name1,2-diethyl-4,5-bis(phenylsulfanyl)anthracene-9,10-dione
SMILESCCc1cc(Sc2ccccc2)c2c(c1CC)C(=O)c1cccc(Sc3ccccc3)c1C2=O
InChIInChI=1S/C30H24O2S2/c1-3-19-18-25(34-21-14-9-6-10-15-21)28-27(22(19)4-2)29(31)23-16-11-17-24(26(23)30(28)32)33-20-12-7-5-8-13-20/h5-18H,3-4H2,1-2H3
InChIKeyWVBFUOFVBVLQNV-UHFFFAOYSA-N
XLogP7.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,2-diethyl-4,5-bis(phenylsulfanyl)anthracene-9,10-dione?
The IUPAC name of 1,2-diethyl-4,5-bis(phenylsulfanyl)anthracene-9,10-dione (CID 18791830) is 1,2-diethyl-4,5-bis(phenylsulfanyl)anthracene-9,10-dione.
What is the SMILES notation for 1,2-diethyl-4,5-bis(phenylsulfanyl)anthracene-9,10-dione?
The canonical SMILES for 1,2-diethyl-4,5-bis(phenylsulfanyl)anthracene-9,10-dione is CCc1cc(Sc2ccccc2)c2c(c1CC)C(=O)c1cccc(Sc3ccccc3)c1C2=O.
What is the InChIKey of 1,2-diethyl-4,5-bis(phenylsulfanyl)anthracene-9,10-dione?
The InChIKey is WVBFUOFVBVLQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O2S2/c1-3-19-18-25(34-21-14-9-6-10-15-21)28-27(22(19)4-2)29(31)23-16-11-17-24(26(23)30(28)32)33-20-12-7-5-8-13-20/h5-18H,3-4H2,1-2H3.
What are the key properties of 1,2-diethyl-4,5-bis(phenylsulfanyl)anthracene-9,10-dione?
1,2-diethyl-4,5-bis(phenylsulfanyl)anthracene-9,10-dione has a molecular weight of 480.65 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-4,5-bis(phenylsulfanyl)anthracene-9,10-dione is sourced from PubChem (CID 18791830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).