3-[4-(2,8-dimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine

C34H23N3O — CID 58068788

IUPAC3-[4-(2,8-dimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCc1ccc2oc3c(-c4ccc(-c5nnc6c7ccccc7c7ccccc7n56)cc4)cc(C)cc3c2c1
InChIInChI=1S/C34H23N3O/c1-20-11-16-31-28(17-20)29-19-21(2)18-27(32(29)38-31)22-12-14-23(15-13-22)33-35-36-34-26-9-4-3-7-24(26)25-8-5-6-10-30(25)37(33)34/h3-19H,1-2H3
InChIKeyNHBHRRUNRIPEGN-UHFFFAOYSA-N
MW489.58 g/mol
LogP8.89
Rot. Bonds2

About 3-[4-(2,8-dimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine

3-[4-(2,8-dimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068788) has the molecular formula C34H23N3O and a molecular weight of 489.58 g/mol. Its IUPAC name is 3-[4-(2,8-dimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name3-[4-(2,8-dimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068788
Molecular FormulaC34H23N3O
Molecular Weight489.58 g/mol
Exact Mass489.18
IUPAC Name3-[4-(2,8-dimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCc1ccc2oc3c(-c4ccc(-c5nnc6c7ccccc7c7ccccc7n56)cc4)cc(C)cc3c2c1
InChIInChI=1S/C34H23N3O/c1-20-11-16-31-28(17-20)29-19-21(2)18-27(32(29)38-31)22-12-14-23(15-13-22)33-35-36-34-26-9-4-3-7-24(26)25-8-5-6-10-30(25)37(33)34/h3-19H,1-2H3
InChIKeyNHBHRRUNRIPEGN-UHFFFAOYSA-N
XLogP8.89
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 58.89
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

7-methyl-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 123439706
3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068786
3-(4-dibenzofuran-4-ylphenyl)-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068443
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
2-[4-(2,8-dimethyldibenzofuran-4-yl)phenyl]-1-phenylbenzimidazole
CID 58309692
3-(4-methylphenyl)-7-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 123627943
3-(4-dibenzofuran-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068486
7-butyl-3-(4-dibenzofuran-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068661
2-methyl-6-(4-methylphenyl)dibenzofuran
CID 134235595
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-iodophenyl)-2-methyldibenzofuran
CID 161298948
3-(4-iodophenyl)-7-(2-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068777

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,8-dimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 3-[4-(2,8-dimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068788) is 3-[4-(2,8-dimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 3-[4-(2,8-dimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 3-[4-(2,8-dimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine is Cc1ccc2oc3c(-c4ccc(-c5nnc6c7ccccc7c7ccccc7n56)cc4)cc(C)cc3c2c1.
What is the InChIKey of 3-[4-(2,8-dimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is NHBHRRUNRIPEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N3O/c1-20-11-16-31-28(17-20)29-19-21(2)18-27(32(29)38-31)22-12-14-23(15-13-22)33-35-36-34-26-9-4-3-7-24(26)25-8-5-6-10-30(25)37(33)34/h3-19H,1-2H3.
What are the key properties of 3-[4-(2,8-dimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
3-[4-(2,8-dimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 489.58 g/mol, XLogP of 8.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,8-dimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).