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

C49H29N5OS — CID 154978377

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

4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 154978377) has the molecular formula C49H29N5OS and a molecular weight of 735.87 g/mol. Its IUPAC name is 4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 154978377
• Molecular Formula: C49H29N5OS
• Molecular Weight: 735.87 g/mol
• Exact Mass: 735.21
• IUPAC Name: 4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4cc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)ccc45)n3)c2)cc1
• InChI: InChI=1S/C49H29N5OS/c1-4-14-30(15-5-1)33-20-12-21-34(28-33)48-52-46(32-18-8-3-9-19-32)53-49(54-48)39-24-13-23-37-36-27-26-35(29-40(36)55-44(37)39)47-50-42(31-16-6-2-7-17-31)45-43(51-47)38-22-10-11-25-41(38)56-45/h1-29H
• InChIKey: OERRACWMXSNTNC-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 77.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.87
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 154978377) is 4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4cc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)ccc45)n3)c2)cc1.

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

The InChIKey is OERRACWMXSNTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5OS/c1-4-14-30(15-5-1)33-20-12-21-34(28-33)48-52-46(32-18-8-3-9-19-32)53-49(54-48)39-24-13-23-37-36-27-26-35(29-40(36)55-44(37)39)47-50-42(31-16-6-2-7-17-31)45-43(51-47)38-22-10-11-25-41(38)56-45/h1-29H.

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

4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 735.87 g/mol, XLogP of 12.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 154978377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).