2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine

C67H41N3S — CID 172509502

About 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine

2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine (PubChem CID 172509502) has the molecular formula C67H41N3S and a molecular weight of 920.15 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine
• PubChem CID: 172509502
• Molecular Formula: C67H41N3S
• Molecular Weight: 920.15 g/mol
• Exact Mass: 919.30
• IUPAC Name: 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc3c(-c4nc(-c5cccc(-c6ccccc6-c6cccc7c6ccc6ccccc67)c5)nc(-c5ccc(-c6ccc7c(c6)sc6ccccc67)c6ccccc56)n4)cccc3c2)cc1
• InChI: InChI=1S/C67H41N3S/c1-2-15-42(16-3-1)44-32-34-52-45(39-44)19-13-29-61(52)66-68-65(48-20-12-18-46(40-48)50-22-6-7-23-53(50)56-28-14-27-55-49-21-5-4-17-43(49)31-35-58(55)56)69-67(70-66)62-38-37-51(54-24-8-9-25-57(54)62)47-33-36-60-59-26-10-11-30-63(59)71-64(60)41-47/h1-41H
• InChIKey: CGMQYEUSZMMCCB-UHFFFAOYSA-N
• XLogP: 18.52
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.15
LogP ≤ 5	18.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine?

The IUPAC name of 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine (CID 172509502) is 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine.

What is the SMILES notation for 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine?

The canonical SMILES for 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine is c1ccc(-c2ccc3c(-c4nc(-c5cccc(-c6ccccc6-c6cccc7c6ccc6ccccc67)c5)nc(-c5ccc(-c6ccc7c(c6)sc6ccccc67)c6ccccc56)n4)cccc3c2)cc1.

What is the InChIKey of 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine?

The InChIKey is CGMQYEUSZMMCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H41N3S/c1-2-15-42(16-3-1)44-32-34-52-45(39-44)19-13-29-61(52)66-68-65(48-20-12-18-46(40-48)50-22-6-7-23-53(50)56-28-14-27-55-49-21-5-4-17-43(49)31-35-58(55)56)69-67(70-66)62-38-37-51(54-24-8-9-25-57(54)62)47-33-36-60-59-26-10-11-30-63(59)71-64(60)41-47/h1-41H.

What are the key properties of 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine?

2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine has a molecular weight of 920.15 g/mol, XLogP of 18.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 172509502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).