2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylnaphthalen-1-yl)-6-[7-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine

C57H35N3S — CID 139441787

About 2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylnaphthalen-1-yl)-6-[7-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine

2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylnaphthalen-1-yl)-6-[7-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine (PubChem CID 139441787) has the molecular formula C57H35N3S and a molecular weight of 794.00 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylnaphthalen-1-yl)-6-[7-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylnaphthalen-1-yl)-6-[7-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine
• PubChem CID: 139441787
• Molecular Formula: C57H35N3S
• Molecular Weight: 794.00 g/mol
• Exact Mass: 793.26
• IUPAC Name: 2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylnaphthalen-1-yl)-6-[7-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3ccc4cccc(-c5nc(-c6ccc(-c7ccc8ccccc8c7)c7ccccc67)nc(-c6cccc7c6sc6ccccc67)n5)c4c3)cc2)cc1
• InChI: InChI=1S/C57H35N3S/c1-2-12-36(13-3-1)38-24-26-39(27-25-38)42-30-29-40-16-10-21-49(52(40)35-42)55-58-56(60-57(59-55)51-22-11-20-48-47-19-8-9-23-53(47)61-54(48)51)50-33-32-44(45-17-6-7-18-46(45)50)43-31-28-37-14-4-5-15-41(37)34-43/h1-35H
• InChIKey: RPSGSZPGAKKQIE-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.00
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylnaphthalen-1-yl)-6-[7-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylnaphthalen-1-yl)-6-[7-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine (CID 139441787) is 2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylnaphthalen-1-yl)-6-[7-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylnaphthalen-1-yl)-6-[7-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylnaphthalen-1-yl)-6-[7-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine is c1ccc(-c2ccc(-c3ccc4cccc(-c5nc(-c6ccc(-c7ccc8ccccc8c7)c7ccccc67)nc(-c6cccc7c6sc6ccccc67)n5)c4c3)cc2)cc1.

What is the InChIKey of 2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylnaphthalen-1-yl)-6-[7-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine?

The InChIKey is RPSGSZPGAKKQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3S/c1-2-12-36(13-3-1)38-24-26-39(27-25-38)42-30-29-40-16-10-21-49(52(40)35-42)55-58-56(60-57(59-55)51-22-11-20-48-47-19-8-9-23-53(47)61-54(48)51)50-33-32-44(45-17-6-7-18-46(45)50)43-31-28-37-14-4-5-15-41(37)34-43/h1-35H.

What are the key properties of 2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylnaphthalen-1-yl)-6-[7-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine?

2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylnaphthalen-1-yl)-6-[7-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine has a molecular weight of 794.00 g/mol, XLogP of 15.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylnaphthalen-1-yl)-6-[7-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine is sourced from PubChem (CID 139441787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).