4-phenylsulfanyl-13H-naphtho[3,2-c]acridine-5,8,14-trione

C27H15NO3S — CID 20781479

IUPAC4-phenylsulfanyl-13H-naphtho[3,2-c]acridine-5,8,14-trione
SMILESO=C1c2ccc3c(=O)c4ccccc4[nH]c3c2C(=O)c2cccc(Sc3ccccc3)c21
InChIInChI=1S/C27H15NO3S/c29-25-16-9-4-5-11-20(16)28-24-19(25)14-13-18-23(24)27(31)17-10-6-12-21(22(17)26(18)30)32-15-7-2-1-3-8-15/h1-14H,(H,28,29)
InChIKeyXWBLBLRNPLIRFE-UHFFFAOYSA-N
MW433.49 g/mol
LogP5.61
Rot. Bonds2

About 4-phenylsulfanyl-13H-naphtho[3,2-c]acridine-5,8,14-trione

4-phenylsulfanyl-13H-naphtho[3,2-c]acridine-5,8,14-trione (PubChem CID 20781479) has the molecular formula C27H15NO3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-phenylsulfanyl-13H-naphtho[3,2-c]acridine-5,8,14-trione.

Molecular Properties

Compound Name4-phenylsulfanyl-13H-naphtho[3,2-c]acridine-5,8,14-trione
PubChem CID20781479
Molecular FormulaC27H15NO3S
Molecular Weight433.49 g/mol
Exact Mass433.08
IUPAC Name4-phenylsulfanyl-13H-naphtho[3,2-c]acridine-5,8,14-trione
SMILESO=C1c2ccc3c(=O)c4ccccc4[nH]c3c2C(=O)c2cccc(Sc3ccccc3)c21
InChIInChI=1S/C27H15NO3S/c29-25-16-9-4-5-11-20(16)28-24-19(25)14-13-18-23(24)27(31)17-10-6-12-21(22(17)26(18)30)32-15-7-2-1-3-8-15/h1-14H,(H,28,29)
InChIKeyXWBLBLRNPLIRFE-UHFFFAOYSA-N
XLogP5.61
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.49
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-13H-naphtho[3,2-c]acridine-5,8,14-trione?
The IUPAC name of 4-phenylsulfanyl-13H-naphtho[3,2-c]acridine-5,8,14-trione (CID 20781479) is 4-phenylsulfanyl-13H-naphtho[3,2-c]acridine-5,8,14-trione.
What is the SMILES notation for 4-phenylsulfanyl-13H-naphtho[3,2-c]acridine-5,8,14-trione?
The canonical SMILES for 4-phenylsulfanyl-13H-naphtho[3,2-c]acridine-5,8,14-trione is O=C1c2ccc3c(=O)c4ccccc4[nH]c3c2C(=O)c2cccc(Sc3ccccc3)c21.
What is the InChIKey of 4-phenylsulfanyl-13H-naphtho[3,2-c]acridine-5,8,14-trione?
The InChIKey is XWBLBLRNPLIRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15NO3S/c29-25-16-9-4-5-11-20(16)28-24-19(25)14-13-18-23(24)27(31)17-10-6-12-21(22(17)26(18)30)32-15-7-2-1-3-8-15/h1-14H,(H,28,29).
What are the key properties of 4-phenylsulfanyl-13H-naphtho[3,2-c]acridine-5,8,14-trione?
4-phenylsulfanyl-13H-naphtho[3,2-c]acridine-5,8,14-trione has a molecular weight of 433.49 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-13H-naphtho[3,2-c]acridine-5,8,14-trione is sourced from PubChem (CID 20781479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).