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

C57H33N5S2 — CID 154954908

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

2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline (PubChem CID 154954908) has the molecular formula C57H33N5S2 and a molecular weight of 852.06 g/mol. Its IUPAC name is 2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline
• PubChem CID: 154954908
• Molecular Formula: C57H33N5S2
• Molecular Weight: 852.06 g/mol
• Exact Mass: 851.22
• IUPAC Name: 2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cc(-c5ccc6ccc7cccnc7c6n5)cc(-c5cccc6sc7ccccc7c56)c4)cc3)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1
• InChI: InChI=1S/C57H33N5S2/c1-2-10-37(11-3-1)55-60-56(62-57(61-55)39-26-28-50-46(33-39)44-13-4-6-16-48(44)63-50)38-23-19-34(20-24-38)40-30-41(43-15-8-18-51-52(43)45-14-5-7-17-49(45)64-51)32-42(31-40)47-27-25-36-22-21-35-12-9-29-58-53(35)54(36)59-47/h1-33H
• InChIKey: MWAIZVNDWAMBQS-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 64.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.06
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline?

The IUPAC name of 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) is 2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline is c1ccc(-c2nc(-c3ccc(-c4cc(-c5ccc6ccc7cccnc7c6n5)cc(-c5cccc6sc7ccccc7c56)c4)cc3)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1.

What is the InChIKey of 2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline?

The InChIKey is MWAIZVNDWAMBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N5S2/c1-2-10-37(11-3-1)55-60-56(62-57(61-55)39-26-28-50-46(33-39)44-13-4-6-16-48(44)63-50)38-23-19-34(20-24-38)40-30-41(43-15-8-18-51-52(43)45-14-5-7-17-49(45)64-51)32-42(31-40)47-27-25-36-22-21-35-12-9-29-58-53(35)54(36)59-47/h1-33H.

What are the key properties of 2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline?

2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 852.06 g/mol, XLogP of 15.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 154954908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).