2-[6-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C49H29N5O2S — CID 154978614

About 2-[6-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[6-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 154978614) has the molecular formula C49H29N5O2S and a molecular weight of 751.87 g/mol. Its IUPAC name is 2-[6-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[6-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 154978614
• Molecular Formula: C49H29N5O2S
• Molecular Weight: 751.87 g/mol
• Exact Mass: 751.20
• IUPAC Name: 2-[6-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: C1=Cc2oc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5oc5cc(-c7nc(-c8ccccc8)c8sc9ccccc9c8n7)ccc56)n4)c3c2CC1
• InChI: InChI=1S/C49H29N5O2S/c1-3-13-28(14-4-1)42-45-43(34-18-8-10-24-40(34)57-45)51-47(50-42)30-25-26-31-32-19-11-21-36(44(32)56-39(31)27-30)49-53-46(29-15-5-2-6-16-29)52-48(54-49)35-20-12-23-38-41(35)33-17-7-9-22-37(33)55-38/h1-6,8-16,18-27H,7,17H2
• InChIKey: YHQAOUOXKVPUSX-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 90.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.87
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[6-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 154978614) is 2-[6-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[6-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[6-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is C1=Cc2oc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5oc5cc(-c7nc(-c8ccccc8)c8sc9ccccc9c8n7)ccc56)n4)c3c2CC1.

What is the InChIKey of 2-[6-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is YHQAOUOXKVPUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5O2S/c1-3-13-28(14-4-1)42-45-43(34-18-8-10-24-40(34)57-45)51-47(50-42)30-25-26-31-32-19-11-21-36(44(32)56-39(31)27-30)49-53-46(29-15-5-2-6-16-29)52-48(54-49)35-20-12-23-38-41(35)33-17-7-9-22-37(33)55-38/h1-6,8-16,18-27H,7,17H2.

What are the key properties of 2-[6-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

2-[6-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 751.87 g/mol, XLogP of 12.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 154978614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).