1,5-bis[(4-octylphenyl)sulfanyl]anthracene-9,10-dione

C42H48O2S2 — CID 5238813

IUPAC1,5-bis[(4-octylphenyl)sulfanyl]anthracene-9,10-dione
SMILESCCCCCCCCc1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc(CCCCCCCC)cc4)c2C3=O)cc1
InChIInChI=1S/C42H48O2S2/c1-3-5-7-9-11-13-17-31-23-27-33(28-24-31)45-37-21-15-19-35-39(37)41(43)36-20-16-22-38(40(36)42(35)44)46-34-29-25-32(26-30-34)18-14-12-10-8-6-4-2/h15-16,19-30H,3-14,17-18H2,1-2H3
InChIKeyFXGHHHAGSCOLKV-UHFFFAOYSA-N
MW648.98 g/mol
LogP12.57
Rot. Bonds18

About 1,5-bis[(4-octylphenyl)sulfanyl]anthracene-9,10-dione

1,5-bis[(4-octylphenyl)sulfanyl]anthracene-9,10-dione (PubChem CID 5238813) has the molecular formula C42H48O2S2 and a molecular weight of 648.98 g/mol. Its IUPAC name is 1,5-bis[(4-octylphenyl)sulfanyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-bis[(4-octylphenyl)sulfanyl]anthracene-9,10-dione
PubChem CID5238813
Molecular FormulaC42H48O2S2
Molecular Weight648.98 g/mol
Exact Mass648.31
IUPAC Name1,5-bis[(4-octylphenyl)sulfanyl]anthracene-9,10-dione
SMILESCCCCCCCCc1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc(CCCCCCCC)cc4)c2C3=O)cc1
InChIInChI=1S/C42H48O2S2/c1-3-5-7-9-11-13-17-31-23-27-33(28-24-31)45-37-21-15-19-35-39(37)41(43)36-20-16-22-38(40(36)42(35)44)46-34-29-25-32(26-30-34)18-14-12-10-8-6-4-2/h15-16,19-30H,3-14,17-18H2,1-2H3
InChIKeyFXGHHHAGSCOLKV-UHFFFAOYSA-N
XLogP12.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.98
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis[(4-octylphenyl)sulfanyl]anthracene-9,10-dione?
The IUPAC name of 1,5-bis[(4-octylphenyl)sulfanyl]anthracene-9,10-dione (CID 5238813) is 1,5-bis[(4-octylphenyl)sulfanyl]anthracene-9,10-dione.
What is the SMILES notation for 1,5-bis[(4-octylphenyl)sulfanyl]anthracene-9,10-dione?
The canonical SMILES for 1,5-bis[(4-octylphenyl)sulfanyl]anthracene-9,10-dione is CCCCCCCCc1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc(CCCCCCCC)cc4)c2C3=O)cc1.
What is the InChIKey of 1,5-bis[(4-octylphenyl)sulfanyl]anthracene-9,10-dione?
The InChIKey is FXGHHHAGSCOLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48O2S2/c1-3-5-7-9-11-13-17-31-23-27-33(28-24-31)45-37-21-15-19-35-39(37)41(43)36-20-16-22-38(40(36)42(35)44)46-34-29-25-32(26-30-34)18-14-12-10-8-6-4-2/h15-16,19-30H,3-14,17-18H2,1-2H3.
What are the key properties of 1,5-bis[(4-octylphenyl)sulfanyl]anthracene-9,10-dione?
1,5-bis[(4-octylphenyl)sulfanyl]anthracene-9,10-dione has a molecular weight of 648.98 g/mol, XLogP of 12.57, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[(4-octylphenyl)sulfanyl]anthracene-9,10-dione is sourced from PubChem (CID 5238813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).