1,8-bis[(2-amino-4-octylphenyl)sulfanyl]anthracene-9,10-dione

C42H50N2O2S2 — CID 15131539

IUPAC1,8-bis[(2-amino-4-octylphenyl)sulfanyl]anthracene-9,10-dione
SMILESCCCCCCCCc1ccc(Sc2cccc3c2C(=O)c2c(Sc4ccc(CCCCCCCC)cc4N)cccc2C3=O)c(N)c1
InChIInChI=1S/C42H50N2O2S2/c1-3-5-7-9-11-13-17-29-23-25-35(33(43)27-29)47-37-21-15-19-31-39(37)42(46)40-32(41(31)45)20-16-22-38(40)48-36-26-24-30(28-34(36)44)18-14-12-10-8-6-4-2/h15-16,19-28H,3-14,17-18,43-44H2,1-2H3
InChIKeyXTWAOOYIQLCLMY-UHFFFAOYSA-N
MW679.01 g/mol
LogP11.73
Rot. Bonds18

About 1,8-bis[(2-amino-4-octylphenyl)sulfanyl]anthracene-9,10-dione

1,8-bis[(2-amino-4-octylphenyl)sulfanyl]anthracene-9,10-dione (PubChem CID 15131539) has the molecular formula C42H50N2O2S2 and a molecular weight of 679.01 g/mol. Its IUPAC name is 1,8-bis[(2-amino-4-octylphenyl)sulfanyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-bis[(2-amino-4-octylphenyl)sulfanyl]anthracene-9,10-dione
PubChem CID15131539
Molecular FormulaC42H50N2O2S2
Molecular Weight679.01 g/mol
Exact Mass678.33
IUPAC Name1,8-bis[(2-amino-4-octylphenyl)sulfanyl]anthracene-9,10-dione
SMILESCCCCCCCCc1ccc(Sc2cccc3c2C(=O)c2c(Sc4ccc(CCCCCCCC)cc4N)cccc2C3=O)c(N)c1
InChIInChI=1S/C42H50N2O2S2/c1-3-5-7-9-11-13-17-29-23-25-35(33(43)27-29)47-37-21-15-19-31-39(37)42(46)40-32(41(31)45)20-16-22-38(40)48-36-26-24-30(28-34(36)44)18-14-12-10-8-6-4-2/h15-16,19-28H,3-14,17-18,43-44H2,1-2H3
InChIKeyXTWAOOYIQLCLMY-UHFFFAOYSA-N
XLogP11.73
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.01
LogP ≤ 511.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-bis[(2-amino-4-octylphenyl)sulfanyl]anthracene-9,10-dione?
The IUPAC name of 1,8-bis[(2-amino-4-octylphenyl)sulfanyl]anthracene-9,10-dione (CID 15131539) is 1,8-bis[(2-amino-4-octylphenyl)sulfanyl]anthracene-9,10-dione.
What is the SMILES notation for 1,8-bis[(2-amino-4-octylphenyl)sulfanyl]anthracene-9,10-dione?
The canonical SMILES for 1,8-bis[(2-amino-4-octylphenyl)sulfanyl]anthracene-9,10-dione is CCCCCCCCc1ccc(Sc2cccc3c2C(=O)c2c(Sc4ccc(CCCCCCCC)cc4N)cccc2C3=O)c(N)c1.
What is the InChIKey of 1,8-bis[(2-amino-4-octylphenyl)sulfanyl]anthracene-9,10-dione?
The InChIKey is XTWAOOYIQLCLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N2O2S2/c1-3-5-7-9-11-13-17-29-23-25-35(33(43)27-29)47-37-21-15-19-31-39(37)42(46)40-32(41(31)45)20-16-22-38(40)48-36-26-24-30(28-34(36)44)18-14-12-10-8-6-4-2/h15-16,19-28H,3-14,17-18,43-44H2,1-2H3.
What are the key properties of 1,8-bis[(2-amino-4-octylphenyl)sulfanyl]anthracene-9,10-dione?
1,8-bis[(2-amino-4-octylphenyl)sulfanyl]anthracene-9,10-dione has a molecular weight of 679.01 g/mol, XLogP of 11.73, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis[(2-amino-4-octylphenyl)sulfanyl]anthracene-9,10-dione is sourced from PubChem (CID 15131539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).