2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline

C51H31N5S — CID 154954934

IUPAC2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc(-c6cccc7c6sc6ccccc67)c5)nc4c3n2)cc1
InChIInChI=1S/C51H31N5S/c1-4-13-32(14-5-1)43-27-25-33-23-24-34-26-28-44(53-47(34)46(33)52-43)38-29-37(40-20-12-21-42-41-19-10-11-22-45(41)57-48(40)42)30-39(31-38)51-55-49(35-15-6-2-7-16-35)54-50(56-51)36-17-8-3-9-18-36/h1-31H
InChIKeyUAVCHVSNFJUCFL-UHFFFAOYSA-N
MW745.91 g/mol
LogP13.34
Rot. Bonds6

About 2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline

2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline (PubChem CID 154954934) has the molecular formula C51H31N5S and a molecular weight of 745.91 g/mol. Its IUPAC name is 2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
PubChem CID154954934
Molecular FormulaC51H31N5S
Molecular Weight745.91 g/mol
Exact Mass745.23
IUPAC Name2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc(-c6cccc7c6sc6ccccc67)c5)nc4c3n2)cc1
InChIInChI=1S/C51H31N5S/c1-4-13-32(14-5-1)43-27-25-33-23-24-34-26-28-44(53-47(34)46(33)52-43)38-29-37(40-20-12-21-42-41-19-10-11-22-45(41)57-48(40)42)30-39(31-38)51-55-49(35-15-6-2-7-16-35)54-50(56-51)36-17-8-3-9-18-36/h1-31H
InChIKeyUAVCHVSNFJUCFL-UHFFFAOYSA-N
XLogP13.34
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.91
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 90050285
2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline
CID 90049990
2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline
CID 154954930
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline
CID 154954936
4-[3-dibenzothiophen-4-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
2-(3-dibenzothiophen-2-yl-5-dibenzothiophen-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402536
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
CID 171585810

Frequently Asked Questions

What is the IUPAC name of 2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline?
The IUPAC name of 2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline (CID 154954934) is 2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc(-c6cccc7c6sc6ccccc67)c5)nc4c3n2)cc1.
What is the InChIKey of 2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline?
The InChIKey is UAVCHVSNFJUCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5S/c1-4-13-32(14-5-1)43-27-25-33-23-24-34-26-28-44(53-47(34)46(33)52-43)38-29-37(40-20-12-21-42-41-19-10-11-22-45(41)57-48(40)42)30-39(31-38)51-55-49(35-15-6-2-7-16-35)54-50(56-51)36-17-8-3-9-18-36/h1-31H.
What are the key properties of 2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline?
2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline has a molecular weight of 745.91 g/mol, XLogP of 13.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 154954934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).