2-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine

C51H31N3S — CID 169278876

About 2-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine

2-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine (PubChem CID 169278876) has the molecular formula C51H31N3S and a molecular weight of 717.90 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
• PubChem CID: 169278876
• Molecular Formula: C51H31N3S
• Molecular Weight: 717.90 g/mol
• Exact Mass: 717.22
• IUPAC Name: 2-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2cccc3cccc(-c4ccc(-c5nc(-c6ccc7c(c6)sc6ccccc67)nc(-c6cccc7ccc8ccccc8c67)n5)cc4)c23)cc1
• InChI: InChI=1S/C51H31N3S/c1-2-11-32(12-3-1)40-19-8-14-35-15-9-20-41(47(35)40)34-24-27-37(28-25-34)49-52-50(38-29-30-43-42-18-6-7-22-45(42)55-46(43)31-38)54-51(53-49)44-21-10-16-36-26-23-33-13-4-5-17-39(33)48(36)44/h1-31H
• InChIKey: RWPQVNOHYWYECB-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.90
LogP ≤ 5	14.03
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-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine (CID 169278876) is 2-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine is c1ccc(-c2cccc3cccc(-c4ccc(-c5nc(-c6ccc7c(c6)sc6ccccc67)nc(-c6cccc7ccc8ccccc8c67)n5)cc4)c23)cc1.

What is the InChIKey of 2-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine?

The InChIKey is RWPQVNOHYWYECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S/c1-2-11-32(12-3-1)40-19-8-14-35-15-9-20-41(47(35)40)34-24-27-37(28-25-34)49-52-50(38-29-30-43-42-18-6-7-22-45(42)55-46(43)31-38)54-51(53-49)44-21-10-16-36-26-23-33-13-4-5-17-39(33)48(36)44/h1-31H.

What are the key properties of 2-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine?

2-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine has a molecular weight of 717.90 g/mol, XLogP of 14.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 169278876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).