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

C38H23N3S — CID 58068475

IUPAC3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1ccc(-c2cccc3c2sc2ccccc23)c(-c2ccc(-c3nnc4c5ccccc5c5ccccc5n34)cc2)c1
InChIInChI=1S/C38H23N3S/c1-2-11-27(31-16-9-17-32-30-14-6-8-19-35(30)42-36(31)32)26(10-1)24-20-22-25(23-21-24)37-39-40-38-33-15-4-3-12-28(33)29-13-5-7-18-34(29)41(37)38/h1-23H
InChIKeyUESJZJIBSOCXJF-UHFFFAOYSA-N
MW553.69 g/mol
LogP10.40
Rot. Bonds3

About 3-[4-(2-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 (PubChem CID 58068475) has the molecular formula C38H23N3S and a molecular weight of 553.69 g/mol. Its IUPAC name is 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068475
Molecular FormulaC38H23N3S
Molecular Weight553.69 g/mol
Exact Mass553.16
IUPAC Name3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1ccc(-c2cccc3c2sc2ccccc23)c(-c2ccc(-c3nnc4c5ccccc5c5ccccc5n34)cc2)c1
InChIInChI=1S/C38H23N3S/c1-2-11-27(31-16-9-17-32-30-14-6-8-19-35(30)42-36(31)32)26(10-1)24-20-22-25(23-21-24)37-39-40-38-33-15-4-3-12-28(33)29-13-5-7-18-34(29)41(37)38/h1-23H
InChIKeyUESJZJIBSOCXJF-UHFFFAOYSA-N
XLogP10.40
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 510.40
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-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068475) is 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine is c1ccc(-c2cccc3c2sc2ccccc23)c(-c2ccc(-c3nnc4c5ccccc5c5ccccc5n34)cc2)c1.
What is the InChIKey of 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is UESJZJIBSOCXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3S/c1-2-11-27(31-16-9-17-32-30-14-6-8-19-35(30)42-36(31)32)26(10-1)24-20-22-25(23-21-24)37-39-40-38-33-15-4-3-12-28(33)29-13-5-7-18-34(29)41(37)38/h1-23H.
What are the key properties of 3-[4-(2-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 has a molecular weight of 553.69 g/mol, XLogP of 10.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).