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

C49H29N5OS2 — CID 157146965

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

2-[8-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 157146965) has the molecular formula C49H29N5OS2 and a molecular weight of 767.94 g/mol. Its IUPAC name is 2-[8-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[8-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 157146965
• Molecular Formula: C49H29N5OS2
• Molecular Weight: 767.94 g/mol
• Exact Mass: 767.18
• IUPAC Name: 2-[8-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: C1=Cc2oc3cccc(-c4nc(-c5ccccc5)nc(-c5ccc6sc7cccc(-c8nc(-c9ccccc9)c9sc%10ccccc%10c9n8)c7c6c5)n4)c3c2CC1
• InChI: InChI=1S/C49H29N5OS2/c1-3-13-28(14-4-1)43-45-44(32-18-8-10-23-38(32)57-45)51-48(50-43)34-20-12-24-40-42(34)35-27-30(25-26-39(35)56-40)47-52-46(29-15-5-2-6-16-29)53-49(54-47)33-19-11-22-37-41(33)31-17-7-9-21-36(31)55-37/h1-6,8-16,18-27H,7,17H2
• InChIKey: SRQFNPZOFMNQHS-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 77.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.94
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[8-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 157146965) is 2-[8-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 2-[8-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is C1=Cc2oc3cccc(-c4nc(-c5ccccc5)nc(-c5ccc6sc7cccc(-c8nc(-c9ccccc9)c9sc%10ccccc%10c9n8)c7c6c5)n4)c3c2CC1.

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

The InChIKey is SRQFNPZOFMNQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5OS2/c1-3-13-28(14-4-1)43-45-44(32-18-8-10-23-38(32)57-45)51-48(50-43)34-20-12-24-40-42(34)35-27-30(25-26-39(35)56-40)47-52-46(29-15-5-2-6-16-29)53-49(54-47)33-19-11-22-37-41(33)31-17-7-9-21-36(31)55-37/h1-6,8-16,18-27H,7,17H2.

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

2-[8-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 767.94 g/mol, XLogP of 13.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 157146965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).