7-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine

C32H19N3S — CID 58068467

IUPAC7-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1cc(-c2ccc3c(c2)c2ccccc2c2nncn32)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C32H19N3S/c1-2-11-27-24(9-1)28-18-21(15-16-29(28)35-19-33-34-32(27)35)20-7-5-8-22(17-20)23-12-6-13-26-25-10-3-4-14-30(25)36-31(23)26/h1-19H
InChIKeyGRFDMIXKSWOHRE-UHFFFAOYSA-N
MW477.59 g/mol
LogP8.74
Rot. Bonds2

About 7-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine

7-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068467) has the molecular formula C32H19N3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 7-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name7-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068467
Molecular FormulaC32H19N3S
Molecular Weight477.59 g/mol
Exact Mass477.13
IUPAC Name7-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1cc(-c2ccc3c(c2)c2ccccc2c2nncn32)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C32H19N3S/c1-2-11-27-24(9-1)28-18-21(15-16-29(28)35-19-33-34-32(27)35)20-7-5-8-22(17-20)23-12-6-13-26-25-10-3-4-14-30(25)36-31(23)26/h1-19H
InChIKeyGRFDMIXKSWOHRE-UHFFFAOYSA-N
XLogP8.74
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 7-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068467) is 7-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 7-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 7-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine is c1cc(-c2ccc3c(c2)c2ccccc2c2nncn32)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 7-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is GRFDMIXKSWOHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N3S/c1-2-11-27-24(9-1)28-18-21(15-16-29(28)35-19-33-34-32(27)35)20-7-5-8-22(17-20)23-12-6-13-26-25-10-3-4-14-30(25)36-31(23)26/h1-19H.
What are the key properties of 7-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?
7-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 477.59 g/mol, XLogP of 8.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).