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

C47H29N3S — CID 176587942

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

2-dibenzothiophen-3-yl-4-(7-naphthalen-2-ylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 176587942) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-(7-naphthalen-2-ylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-3-yl-4-(7-naphthalen-2-ylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 176587942
• Molecular Formula: C47H29N3S
• Molecular Weight: 667.84 g/mol
• Exact Mass: 667.21
• IUPAC Name: 2-dibenzothiophen-3-yl-4-(7-naphthalen-2-ylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc5ccc(-c6ccc7ccccc7c6)cc5c4)nc(-c4ccc5c(c4)sc4ccccc45)n3)c2)cc1
• InChI: InChI=1S/C47H29N3S/c1-2-9-30(10-3-1)34-13-8-14-37(26-34)45-48-46(50-47(49-45)39-23-24-42-41-15-6-7-16-43(41)51-44(42)29-39)38-22-19-32-18-21-36(27-40(32)28-38)35-20-17-31-11-4-5-12-33(31)25-35/h1-29H
• InChIKey: HEUXWDQKPSXTKU-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.84
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-dibenzothiophen-3-yl-4-(7-naphthalen-2-ylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine (CID 176587942) is 2-dibenzothiophen-3-yl-4-(7-naphthalen-2-ylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzothiophen-3-yl-4-(7-naphthalen-2-ylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4ccc5ccc(-c6ccc7ccccc7c6)cc5c4)nc(-c4ccc5c(c4)sc4ccccc45)n3)c2)cc1.

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

The InChIKey is HEUXWDQKPSXTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-2-9-30(10-3-1)34-13-8-14-37(26-34)45-48-46(50-47(49-45)39-23-24-42-41-15-6-7-16-43(41)51-44(42)29-39)38-22-19-32-18-21-36(27-40(32)28-38)35-20-17-31-11-4-5-12-33(31)25-35/h1-29H.

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

2-dibenzothiophen-3-yl-4-(7-naphthalen-2-ylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 667.84 g/mol, XLogP of 12.88, 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-(7-naphthalen-2-ylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 176587942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).