2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline

C39H23N5S — CID 146367503

IUPAC2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C39H23N5S/c1-2-8-26(9-3-1)37-42-38(44-39(43-37)29-17-19-31-30-13-4-5-14-33(30)45-34(31)23-29)28-11-6-10-27(22-28)32-20-18-25-16-15-24-12-7-21-40-35(24)36(25)41-32/h1-23H
InChIKeySWYIUJHLOZUSRJ-UHFFFAOYSA-N
MW593.72 g/mol
LogP10.00
Rot. Bonds4

About 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline

2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 146367503) has the molecular formula C39H23N5S and a molecular weight of 593.72 g/mol. Its IUPAC name is 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
PubChem CID146367503
Molecular FormulaC39H23N5S
Molecular Weight593.72 g/mol
Exact Mass593.17
IUPAC Name2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C39H23N5S/c1-2-8-26(9-3-1)37-42-38(44-39(43-37)29-17-19-31-30-13-4-5-14-33(30)45-34(31)23-29)28-11-6-10-27(22-28)32-20-18-25-16-15-24-12-7-21-40-35(24)36(25)41-32/h1-23H
InChIKeySWYIUJHLOZUSRJ-UHFFFAOYSA-N
XLogP10.00
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline with MolForge

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Related Compounds

2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125
2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 154954847
2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 154954908
2-[3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)phenyl]-1,10-phenanthroline
CID 121368462
2-dibenzothiophen-3-yl-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 138654698
2-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-8-yl]-[1]benzothiolo[2,3-b]pyridine
CID 168745843
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-1,10-phenanthroline
CID 142752628
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
2-[6-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
CID 176632448
2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 138613779
2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline
CID 154954930
2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460929

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline (CID 146367503) is 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline is c1ccc(-c2nc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1.
What is the InChIKey of 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is SWYIUJHLOZUSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N5S/c1-2-8-26(9-3-1)37-42-38(44-39(43-37)29-17-19-31-30-13-4-5-14-33(30)45-34(31)23-29)28-11-6-10-27(22-28)32-20-18-25-16-15-24-12-7-21-40-35(24)36(25)41-32/h1-23H.
What are the key properties of 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline?
2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 593.72 g/mol, XLogP of 10.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 146367503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).