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

C49H29N3OS — CID 171430770

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

2-[3-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine (PubChem CID 171430770) has the molecular formula C49H29N3OS and a molecular weight of 716.91 g/mol. Its IUPAC name is 2-[3-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine
• PubChem CID: 171430770
• Molecular Formula: C49H29N3OS
• Molecular Weight: 716.91 g/mol
• Exact Mass: 716.26
• IUPAC Name: 2-[3-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4cccc(-c6ccccc6)c45)n3)c2)c2c(oc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C49H29N3OS/c1-3-12-30(13-4-1)36-21-11-23-42-45(36)39-26-25-35(29-43(39)54-42)49-51-47(32-15-5-2-6-16-32)50-48(52-49)34-18-9-17-33(28-34)37-20-10-22-41-44(37)40-27-24-31-14-7-8-19-38(31)46(40)53-41/h1-29H/i7D,8D,10D,14D,19D,20D,22D,24D,27D
• InChIKey: JIFZFGPNSHSFHT-SCMMDYFCSA-N
• XLogP: 13.63
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.91
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine (CID 171430770) is 2-[3-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine is [2H]c1c([2H])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4cccc(-c6ccccc6)c45)n3)c2)c2c(oc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c32)c1[2H].

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

The InChIKey is JIFZFGPNSHSFHT-SCMMDYFCSA-N. The full InChI is InChI=1S/C49H29N3OS/c1-3-12-30(13-4-1)36-21-11-23-42-45(36)39-26-25-35(29-43(39)54-42)49-51-47(32-15-5-2-6-16-32)50-48(52-49)34-18-9-17-33(28-34)37-20-10-22-41-44(37)40-27-24-31-14-7-8-19-38(31)46(40)53-41/h1-29H/i7D,8D,10D,14D,19D,20D,22D,24D,27D.

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

2-[3-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine has a molecular weight of 716.91 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine is sourced from PubChem (CID 171430770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).