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

C33H23N3S — CID 157421911

IUPAC3-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;methane
SMILESC.c1cc(-c2cccc3c2sc2ccccc23)cc(-c2nnc3c4ccccc4c4ccccc4n23)c1
InChIInChI=1S/C32H19N3S.CH4/c1-2-14-27-23(11-1)24-12-3-5-17-28(24)35-31(33-34-32(27)35)21-10-7-9-20(19-21)22-15-8-16-26-25-13-4-6-18-29(25)36-30(22)26;/h1-19H;1H4
InChIKeyBPMVTDCSLXFTND-UHFFFAOYSA-N
MW493.64 g/mol
LogP9.37
Rot. Bonds2

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

3-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;methane (PubChem CID 157421911) has the molecular formula C33H23N3S and a molecular weight of 493.64 g/mol. Its IUPAC name is 3-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;methane.

Molecular Properties

Compound Name3-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;methane
PubChem CID157421911
Molecular FormulaC33H23N3S
Molecular Weight493.64 g/mol
Exact Mass493.16
IUPAC Name3-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;methane
SMILESC.c1cc(-c2cccc3c2sc2ccccc23)cc(-c2nnc3c4ccccc4c4ccccc4n23)c1
InChIInChI=1S/C32H19N3S.CH4/c1-2-14-27-23(11-1)24-12-3-5-17-28(24)35-31(33-34-32(27)35)21-10-7-9-20(19-21)22-15-8-16-26-25-13-4-6-18-29(25)36-30(22)26;/h1-19H;1H4
InChIKeyBPMVTDCSLXFTND-UHFFFAOYSA-N
XLogP9.37
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 59.37
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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Related Compounds

3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine;3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine;3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine;3-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
CID 158714430
7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068572
3-(4-dibenzothiophen-4-ylphenyl)-7-(4-naphthalen-1-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;3-(4-dibenzothiophen-4-ylphenyl)-7-(3-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;3-(4-dibenzothiophen-4-ylphenyl)-7-(4-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 161245000
5-dibenzothiophen-4-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 163561204
3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068786
9-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]carbazole
CID 67121574
9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 139307554
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
CID 154591247
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378

Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;methane?
The IUPAC name of 3-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;methane (CID 157421911) is 3-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;methane.
What is the SMILES notation for 3-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;methane?
The canonical SMILES for 3-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;methane is C.c1cc(-c2cccc3c2sc2ccccc23)cc(-c2nnc3c4ccccc4c4ccccc4n23)c1.
What is the InChIKey of 3-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;methane?
The InChIKey is BPMVTDCSLXFTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N3S.CH4/c1-2-14-27-23(11-1)24-12-3-5-17-28(24)35-31(33-34-32(27)35)21-10-7-9-20(19-21)22-15-8-16-26-25-13-4-6-18-29(25)36-30(22)26;/h1-19H;1H4.
What are the key properties of 3-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;methane?
3-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;methane has a molecular weight of 493.64 g/mol, XLogP of 9.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;methane is sourced from PubChem (CID 157421911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).