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

C32H19N3S — CID 58068395

IUPAC3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1ccc2c(c1)sc1c(-c3ccc(-c4nnc5c6ccccc6c6ccccc6n45)cc3)cccc12
InChIInChI=1S/C32H19N3S/c1-2-11-27-23(8-1)24-9-3-5-14-28(24)35-31(33-34-32(27)35)21-18-16-20(17-19-21)22-12-7-13-26-25-10-4-6-15-29(25)36-30(22)26/h1-19H
InChIKeyXHVFDMKMLRMXMR-UHFFFAOYSA-N
MW477.59 g/mol
LogP8.74
Rot. Bonds2

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

3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068395) has the molecular formula C32H19N3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068395
Molecular FormulaC32H19N3S
Molecular Weight477.59 g/mol
Exact Mass477.13
IUPAC Name3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1ccc2c(c1)sc1c(-c3ccc(-c4nnc5c6ccccc6c6ccccc6n45)cc3)cccc12
InChIInChI=1S/C32H19N3S/c1-2-11-27-23(8-1)24-9-3-5-14-28(24)35-31(33-34-32(27)35)21-18-16-20(17-19-21)22-12-7-13-26-25-10-4-6-15-29(25)36-30(22)26/h1-19H
InChIKeyXHVFDMKMLRMXMR-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 3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068395) is 3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine is c1ccc2c(c1)sc1c(-c3ccc(-c4nnc5c6ccccc6c6ccccc6n45)cc3)cccc12.
What is the InChIKey of 3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is XHVFDMKMLRMXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N3S/c1-2-11-27-23(8-1)24-9-3-5-14-28(24)35-31(33-34-32(27)35)21-18-16-20(17-19-21)22-12-7-13-26-25-10-4-6-15-29(25)36-30(22)26/h1-19H.
What are the key properties of 3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?
3-(4-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 3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).