7-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine

C38H23N3S — CID 58068418

IUPAC7-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1ccc(-c2nnc3c4ccccc4c4cc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)ccc4n23)cc1
InChIInChI=1S/C38H23N3S/c1-2-9-26(10-3-1)37-39-40-38-32-13-5-4-11-29(32)33-23-27(21-22-34(33)41(37)38)24-17-19-25(20-18-24)28-14-8-15-31-30-12-6-7-16-35(30)42-36(28)31/h1-23H
InChIKeyDCJCODUVKLOULN-UHFFFAOYSA-N
MW553.69 g/mol
LogP10.40
Rot. Bonds3

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

7-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068418) has the molecular formula C38H23N3S and a molecular weight of 553.69 g/mol. Its IUPAC name is 7-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name7-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068418
Molecular FormulaC38H23N3S
Molecular Weight553.69 g/mol
Exact Mass553.16
IUPAC Name7-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1ccc(-c2nnc3c4ccccc4c4cc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)ccc4n23)cc1
InChIInChI=1S/C38H23N3S/c1-2-9-26(10-3-1)37-39-40-38-32-13-5-4-11-29(32)33-23-27(21-22-34(33)41(37)38)24-17-19-25(20-18-24)28-14-8-15-31-30-12-6-7-16-35(30)42-36(28)31/h1-23H
InChIKeyDCJCODUVKLOULN-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 7-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 7-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068418) is 7-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 7-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 7-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine is c1ccc(-c2nnc3c4ccccc4c4cc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)ccc4n23)cc1.
What is the InChIKey of 7-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is DCJCODUVKLOULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3S/c1-2-9-26(10-3-1)37-39-40-38-32-13-5-4-11-29(32)33-23-27(21-22-34(33)41(37)38)24-17-19-25(20-18-24)28-14-8-15-31-30-12-6-7-16-35(30)42-36(28)31/h1-23H.
What are the key properties of 7-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?
7-(4-dibenzothiophen-4-ylphenyl)-3-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 7-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).