2-[4-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine

C49H29N3O2 — CID 171430889

About 2-[4-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine

2-[4-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine (PubChem CID 171430889) has the molecular formula C49H29N3O2 and a molecular weight of 700.84 g/mol. Its IUPAC name is 2-[4-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
• PubChem CID: 171430889
• Molecular Formula: C49H29N3O2
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.28
• IUPAC Name: 2-[4-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4cccc(-c6ccccc6)c45)n3)cc2)c2c(oc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C49H29N3O2/c1-3-11-30(12-4-1)36-17-9-19-41-44(36)39-27-26-35(29-43(39)53-41)49-51-47(33-14-5-2-6-15-33)50-48(52-49)34-23-21-32(22-24-34)37-18-10-20-42-45(37)40-28-25-31-13-7-8-16-38(31)46(40)54-42/h1-29H/i7D,8D,10D,13D,16D,18D,20D,25D,28D
• InChIKey: IIHPGUPMSSHFIR-YNBQDQOTSA-N
• XLogP: 13.16
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?

The IUPAC name of 2-[4-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine (CID 171430889) is 2-[4-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine.

What is the SMILES notation for 2-[4-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?

The canonical SMILES for 2-[4-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine is [2H]c1c([2H])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4cccc(-c6ccccc6)c45)n3)cc2)c2c(oc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c32)c1[2H].

What is the InChIKey of 2-[4-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?

The InChIKey is IIHPGUPMSSHFIR-YNBQDQOTSA-N. The full InChI is InChI=1S/C49H29N3O2/c1-3-11-30(12-4-1)36-17-9-19-41-44(36)39-27-26-35(29-43(39)53-41)49-51-47(33-14-5-2-6-15-33)50-48(52-49)34-23-21-32(22-24-34)37-18-10-20-42-45(37)40-28-25-31-13-7-8-16-38(31)46(40)54-42/h1-29H/i7D,8D,10D,13D,16D,18D,20D,25D,28D.

What are the key properties of 2-[4-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?

2-[4-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine has a molecular weight of 700.84 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine is sourced from PubChem (CID 171430889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).