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

C49H29N5O3 — CID 161272975

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

2-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4a,9b-dihydrodibenzofuran-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 161272975) has the molecular formula C49H29N5O3 and a molecular weight of 735.80 g/mol. Its IUPAC name is 2-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4a,9b-dihydrodibenzofuran-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4a,9b-dihydrodibenzofuran-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 161272975
• Molecular Formula: C49H29N5O3
• Molecular Weight: 735.80 g/mol
• Exact Mass: 735.23
• IUPAC Name: 2-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4a,9b-dihydrodibenzofuran-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: C1=CC2c3cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)oc5ccccc56)n4)ccc3OC2C(c2nc(-c3ccccc3)c3oc4ccccc4c3n2)=C1
• InChI: InChI=1S/C49H29N5O3/c1-3-12-28(13-4-1)42-45-43(35-17-8-10-21-39(35)57-45)51-49(50-42)36-19-11-18-34-37-26-30(23-25-40(37)56-44(34)36)47-52-46(29-14-5-2-6-15-29)53-48(54-47)31-22-24-33-32-16-7-9-20-38(32)55-41(33)27-31/h1-27,34,44H
• InChIKey: YXOGYPKKFYCMJN-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 99.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.80
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4a,9b-dihydrodibenzofuran-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 161272975) is 2-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4a,9b-dihydrodibenzofuran-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

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

The canonical SMILES for 2-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4a,9b-dihydrodibenzofuran-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is C1=CC2c3cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)oc5ccccc56)n4)ccc3OC2C(c2nc(-c3ccccc3)c3oc4ccccc4c3n2)=C1.

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

The InChIKey is YXOGYPKKFYCMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5O3/c1-3-12-28(13-4-1)42-45-43(35-17-8-10-21-39(35)57-45)51-49(50-42)36-19-11-18-34-37-26-30(23-25-40(37)56-44(34)36)47-52-46(29-14-5-2-6-15-29)53-48(54-47)31-22-24-33-32-16-7-9-20-38(32)55-41(33)27-31/h1-27,34,44H.

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

2-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4a,9b-dihydrodibenzofuran-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 735.80 g/mol, XLogP of 11.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4a,9b-dihydrodibenzofuran-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 161272975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).