2,3-bis[(4-ethylphenyl)sulfanyl]-1,4-difluoroanthracene-9,10-dione

C30H22F2O2S2 — CID 3501334

IUPAC2,3-bis[(4-ethylphenyl)sulfanyl]-1,4-difluoroanthracene-9,10-dione
SMILESCCc1ccc(Sc2c(F)c3c(c(F)c2Sc2ccc(CC)cc2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C30H22F2O2S2/c1-3-17-9-13-19(14-10-17)35-29-25(31)23-24(28(34)22-8-6-5-7-21(22)27(23)33)26(32)30(29)36-20-15-11-18(4-2)12-16-20/h5-16H,3-4H2,1-2H3
InChIKeyKQPDSPXFEPBAKO-UHFFFAOYSA-N
MW516.63 g/mol
LogP8.17
Rot. Bonds6

About 2,3-bis[(4-ethylphenyl)sulfanyl]-1,4-difluoroanthracene-9,10-dione

2,3-bis[(4-ethylphenyl)sulfanyl]-1,4-difluoroanthracene-9,10-dione (PubChem CID 3501334) has the molecular formula C30H22F2O2S2 and a molecular weight of 516.63 g/mol. Its IUPAC name is 2,3-bis[(4-ethylphenyl)sulfanyl]-1,4-difluoroanthracene-9,10-dione.

Molecular Properties

Compound Name2,3-bis[(4-ethylphenyl)sulfanyl]-1,4-difluoroanthracene-9,10-dione
PubChem CID3501334
Molecular FormulaC30H22F2O2S2
Molecular Weight516.63 g/mol
Exact Mass516.10
IUPAC Name2,3-bis[(4-ethylphenyl)sulfanyl]-1,4-difluoroanthracene-9,10-dione
SMILESCCc1ccc(Sc2c(F)c3c(c(F)c2Sc2ccc(CC)cc2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C30H22F2O2S2/c1-3-17-9-13-19(14-10-17)35-29-25(31)23-24(28(34)22-8-6-5-7-21(22)27(23)33)26(32)30(29)36-20-15-11-18(4-2)12-16-20/h5-16H,3-4H2,1-2H3
InChIKeyKQPDSPXFEPBAKO-UHFFFAOYSA-N
XLogP8.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 58.17
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 2,3-bis[(4-ethylphenyl)sulfanyl]-1,4-difluoroanthracene-9,10-dione?
The IUPAC name of 2,3-bis[(4-ethylphenyl)sulfanyl]-1,4-difluoroanthracene-9,10-dione (CID 3501334) is 2,3-bis[(4-ethylphenyl)sulfanyl]-1,4-difluoroanthracene-9,10-dione.
What is the SMILES notation for 2,3-bis[(4-ethylphenyl)sulfanyl]-1,4-difluoroanthracene-9,10-dione?
The canonical SMILES for 2,3-bis[(4-ethylphenyl)sulfanyl]-1,4-difluoroanthracene-9,10-dione is CCc1ccc(Sc2c(F)c3c(c(F)c2Sc2ccc(CC)cc2)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 2,3-bis[(4-ethylphenyl)sulfanyl]-1,4-difluoroanthracene-9,10-dione?
The InChIKey is KQPDSPXFEPBAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F2O2S2/c1-3-17-9-13-19(14-10-17)35-29-25(31)23-24(28(34)22-8-6-5-7-21(22)27(23)33)26(32)30(29)36-20-15-11-18(4-2)12-16-20/h5-16H,3-4H2,1-2H3.
What are the key properties of 2,3-bis[(4-ethylphenyl)sulfanyl]-1,4-difluoroanthracene-9,10-dione?
2,3-bis[(4-ethylphenyl)sulfanyl]-1,4-difluoroanthracene-9,10-dione has a molecular weight of 516.63 g/mol, XLogP of 8.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-ethylphenyl)sulfanyl]-1,4-difluoroanthracene-9,10-dione is sourced from PubChem (CID 3501334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).