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

C44H27N3S — CID 58068572

IUPAC7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1ccc(-c2nnc3c4ccccc4c4cc(-c5cccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)c5)ccc4n23)cc1
InChIInChI=1S/C44H27N3S/c1-2-11-28(12-3-1)43-45-46-44-38-19-5-4-17-35(38)39-27-32(23-24-40(39)47(43)44)30-14-8-13-29(25-30)31-15-9-16-33(26-31)34-20-10-21-37-36-18-6-7-22-41(36)48-42(34)37/h1-27H
InChIKeyKTEPPKZJKBDTLG-UHFFFAOYSA-N
MW629.79 g/mol
LogP12.07
Rot. Bonds4

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

7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068572) has the molecular formula C44H27N3S and a molecular weight of 629.79 g/mol. Its IUPAC name is 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068572
Molecular FormulaC44H27N3S
Molecular Weight629.79 g/mol
Exact Mass629.19
IUPAC Name7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1ccc(-c2nnc3c4ccccc4c4cc(-c5cccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)c5)ccc4n23)cc1
InChIInChI=1S/C44H27N3S/c1-2-11-28(12-3-1)43-45-46-44-38-19-5-4-17-35(38)39-27-32(23-24-40(39)47(43)44)30-14-8-13-29(25-30)31-15-9-16-33(26-31)34-20-10-21-37-36-18-6-7-22-41(36)48-42(34)37/h1-27H
InChIKeyKTEPPKZJKBDTLG-UHFFFAOYSA-N
XLogP12.07
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.79
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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

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Related Compounds

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
3-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;methane
CID 157421911
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
3-(4-iodophenyl)-7-(2-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068777
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
24-(3-dibenzothiophen-4-ylphenyl)-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574824
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
CID 159617411
CID 159617411
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
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
3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068786
3-(4-dibenzothiophen-4-ylphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068750

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068572) is 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine is c1ccc(-c2nnc3c4ccccc4c4cc(-c5cccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)c5)ccc4n23)cc1.
What is the InChIKey of 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is KTEPPKZJKBDTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3S/c1-2-11-28(12-3-1)43-45-46-44-38-19-5-4-17-35(38)39-27-32(23-24-40(39)47(43)44)30-14-8-13-29(25-30)31-15-9-16-33(26-31)34-20-10-21-37-36-18-6-7-22-41(36)48-42(34)37/h1-27H.
What are the key properties of 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine?
7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 629.79 g/mol, XLogP of 12.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).