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

C36H27N3O — CID 58068661

IUPAC7-butyl-3-(4-dibenzofuran-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCCCCc1ccc2c(c1)c1ccccc1c1nnc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)n21
InChIInChI=1S/C36H27N3O/c1-2-3-9-23-16-21-32-31(22-23)27-10-4-5-12-30(27)36-38-37-35(39(32)36)25-19-17-24(18-20-25)26-13-8-14-29-28-11-6-7-15-33(28)40-34(26)29/h4-8,10-22H,2-3,9H2,1H3
InChIKeyHPESERDCRHWMJE-UHFFFAOYSA-N
MW517.63 g/mol
LogP9.61
Rot. Bonds5

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

7-butyl-3-(4-dibenzofuran-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068661) has the molecular formula C36H27N3O and a molecular weight of 517.63 g/mol. Its IUPAC name is 7-butyl-3-(4-dibenzofuran-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name7-butyl-3-(4-dibenzofuran-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068661
Molecular FormulaC36H27N3O
Molecular Weight517.63 g/mol
Exact Mass517.22
IUPAC Name7-butyl-3-(4-dibenzofuran-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCCCCc1ccc2c(c1)c1ccccc1c1nnc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)n21
InChIInChI=1S/C36H27N3O/c1-2-3-9-23-16-21-32-31(22-23)27-10-4-5-12-30(27)36-38-37-35(39(32)36)25-19-17-24(18-20-25)26-13-8-14-29-28-11-6-7-15-33(28)40-34(26)29/h4-8,10-22H,2-3,9H2,1H3
InChIKeyHPESERDCRHWMJE-UHFFFAOYSA-N
XLogP9.61
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 59.61
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-(4-dibenzofuran-4-ylphenyl)-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068443
3-(4-dibenzofuran-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068486
4-(4-propylphenyl)dibenzofuran
CID 156827246
4-[4-[3-(4-dibenzofuran-4-ylphenyl)propyl]phenyl]dibenzofuran
CID 138462036
7-(3-carbazol-9-ylphenyl)-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine;7-(4-carbazol-9-ylphenyl)-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine;7-(2-dibenzofuran-4-ylphenyl)-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine;7-(3-dibenzofuran-4-ylphenyl)-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
CID 158914488
4-[4-(3-ethylphenanthren-9-yl)phenyl]dibenzofuran
CID 87688509
3-(4-dibenzofuran-4-ylphenyl)-7-(9,9-dimethylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine;3-(4-dibenzofuran-4-ylphenyl)-7-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine;3-(4-dibenzofuran-4-ylphenyl)-7-(4-naphthalen-2-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 159150526
3-[4-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine;3-[4-(2,8-dinaphthalen-2-yldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine;3-[4-(6-phenyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine;3-[4-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
CID 158912213
3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58162639
9-[4-[4-(3-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-dibenzofuran-4-ylcarbazole
CID 167001652
3-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068928
2-(4-dibenzofuran-4-ylphenyl)-1-propylbenzimidazole
CID 58309516

Frequently Asked Questions

What is the IUPAC name of 7-butyl-3-(4-dibenzofuran-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 7-butyl-3-(4-dibenzofuran-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068661) is 7-butyl-3-(4-dibenzofuran-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 7-butyl-3-(4-dibenzofuran-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 7-butyl-3-(4-dibenzofuran-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine is CCCCc1ccc2c(c1)c1ccccc1c1nnc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)n21.
What is the InChIKey of 7-butyl-3-(4-dibenzofuran-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is HPESERDCRHWMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N3O/c1-2-3-9-23-16-21-32-31(22-23)27-10-4-5-12-30(27)36-38-37-35(39(32)36)25-19-17-24(18-20-25)26-13-8-14-29-28-11-6-7-15-33(28)40-34(26)29/h4-8,10-22H,2-3,9H2,1H3.
What are the key properties of 7-butyl-3-(4-dibenzofuran-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine?
7-butyl-3-(4-dibenzofuran-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 517.63 g/mol, XLogP of 9.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-3-(4-dibenzofuran-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).