2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline

C48H28N2S2 — CID 90050126

IUPAC2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cc(-c6ccc7sc8ccccc8c7c6)cc(-c6ccc7sc8ccccc8c7c6)c5)nc4c3n2)cc1
InChIInChI=1S/C48H28N2S2/c1-2-8-29(9-3-1)41-20-16-30-14-15-31-17-21-42(50-48(31)47(30)49-41)36-25-34(32-18-22-45-39(27-32)37-10-4-6-12-43(37)51-45)24-35(26-36)33-19-23-46-40(28-33)38-11-5-7-13-44(38)52-46/h1-28H
InChIKeyZAJWVOYDZFQMPX-UHFFFAOYSA-N
MW696.90 g/mol
LogP14.19
Rot. Bonds4

About 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline

2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline (PubChem CID 90050126) has the molecular formula C48H28N2S2 and a molecular weight of 696.90 g/mol. Its IUPAC name is 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
PubChem CID90050126
Molecular FormulaC48H28N2S2
Molecular Weight696.90 g/mol
Exact Mass696.17
IUPAC Name2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cc(-c6ccc7sc8ccccc8c7c6)cc(-c6ccc7sc8ccccc8c7c6)c5)nc4c3n2)cc1
InChIInChI=1S/C48H28N2S2/c1-2-8-29(9-3-1)41-20-16-30-14-15-31-17-21-42(50-48(31)47(30)49-41)36-25-34(32-18-22-45-39(27-32)37-10-4-6-12-43(37)51-45)24-35(26-36)33-19-23-46-40(28-33)38-11-5-7-13-44(38)52-46/h1-28H
InChIKeyZAJWVOYDZFQMPX-UHFFFAOYSA-N
XLogP14.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.90
LogP ≤ 514.19
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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Related Compounds

2-[2,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050133
2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline
CID 134410357
2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 154954847
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125
2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline
CID 90050017
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4,6-diphenylpyrimidine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 161455917
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine
CID 130262505
bis(2-(3-dibenzothiophen-2-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline);2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline;2-(4-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline;2-(2-dibenzothiophen-3-ylphenyl)-9-phenyl-1,10-phenanthroline;2-(2-dibenzothiophen-4-ylphenyl)-9-phenyl-1,10-phenanthroline
CID 160863182
2-phenyl-[1]benzothiolo[3,2-b]pyridine
CID 69206815
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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline?
The IUPAC name of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline (CID 90050126) is 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5cc(-c6ccc7sc8ccccc8c7c6)cc(-c6ccc7sc8ccccc8c7c6)c5)nc4c3n2)cc1.
What is the InChIKey of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline?
The InChIKey is ZAJWVOYDZFQMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2S2/c1-2-8-29(9-3-1)41-20-16-30-14-15-31-17-21-42(50-48(31)47(30)49-41)36-25-34(32-18-22-45-39(27-32)37-10-4-6-12-43(37)51-45)24-35(26-36)33-19-23-46-40(28-33)38-11-5-7-13-44(38)52-46/h1-28H.
What are the key properties of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline?
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline has a molecular weight of 696.90 g/mol, XLogP of 14.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 90050126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).