3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline

C30H18N2S — CID 90050319

IUPAC3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)cnc12
InChIInChI=1S/C30H18N2S/c1-2-6-27-25(5-1)26-17-22(13-14-28(26)33-27)19-7-9-20(10-8-19)24-16-23-12-11-21-4-3-15-31-29(21)30(23)32-18-24/h1-18H
InChIKeyOVUJMYJMKMVSOX-UHFFFAOYSA-N
MW438.56 g/mol
LogP8.48
Rot. Bonds2

About 3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline

3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline (PubChem CID 90050319) has the molecular formula C30H18N2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline
PubChem CID90050319
Molecular FormulaC30H18N2S
Molecular Weight438.56 g/mol
Exact Mass438.12
IUPAC Name3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)cnc12
InChIInChI=1S/C30H18N2S/c1-2-6-27-25(5-1)26-17-22(13-14-28(26)33-27)19-7-9-20(10-8-19)24-16-23-12-11-21-4-3-15-31-29(21)30(23)32-18-24/h1-18H
InChIKeyOVUJMYJMKMVSOX-UHFFFAOYSA-N
XLogP8.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline
CID 90050142
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-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125
3-(4-dibenzothiophen-2-ylphenyl)-7-(4-fluorophenyl)quinoline
CID 169293677
2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 164823113
CID 129023545
CID 129023545
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
3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline
CID 171459979
3-(4-dibenzothiophen-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]quinoline
CID 169293563
10-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[f][1,10]phenanthroline
CID 121368463
2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene
CID 139341252

Frequently Asked Questions

What is the IUPAC name of 3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline (CID 90050319) is 3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline is c1cnc2c(c1)ccc1cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)cnc12.
What is the InChIKey of 3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline?
The InChIKey is OVUJMYJMKMVSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N2S/c1-2-6-27-25(5-1)26-17-22(13-14-28(26)33-27)19-7-9-20(10-8-19)24-16-23-12-11-21-4-3-15-31-29(21)30(23)32-18-24/h1-18H.
What are the key properties of 3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline?
3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline has a molecular weight of 438.56 g/mol, XLogP of 8.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 90050319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).